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Open Access
Issue
A&A
Volume 683, March 2024
Article Number A40
Number of page(s) 31
Section Atomic, molecular, and nuclear data
DOI https://doi.org/10.1051/0004-6361/202348233
Published online 05 March 2024

© The Authors 2024

Licence Creative CommonsOpen Access article, published by EDP Sciences, under the terms of the Creative Commons Attribution License (https://creativecommons.org/licenses/by/4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

This article is published in open access under the Subscribe to Open model. Subscribe to A&A to support open access publication.

1 Introduction

The paper presents the scientific content of the BASECOL2023 edition1. BASECOL provides state-to-state inelastic atomic and molecular collisional rate coefficients with energy transfer in both the target and the projectile, in a temperature range suitable for radiative transfer modelling in the interstellar medium (ISM) or circumstellar atmospheres and cometary atmospheres, where local thermodynamic equilibrium (LTE) conditions are not fulfilled. In addition, the BASECOL format provides effective and thermalised rate coefficients, as stated below (Sect. 2.4). BASECOL provides a wide overview of the field of rate coefficient calculations for the above applications, and it follows the VAMDC standards (Albert et al. 2020; Dubernet et al. 2016). BASECOL is therefore accessible from VAMDC applications such as the VAMDC portal2, the species database service3, and other user tools that use VAMDC standards. One of the tools is the SPECTCOL tool4, the latest edition of which will be published in 2024.

Other databases, such as the Leiden atomic and molecular database (LAMDA; van der Tak et al. 2020)5 and the excitation of molecules and atoms for astrophysics database (EMAA)6, provide ready-to-use ASCII data files that combine selected rate coefficients and spectroscopic datasets. EMAA in particular allows the user to select the projectile(s) of interest, and a digital object identifier (DOI) is provided as a persistent identifier for each dataset.

Contents of the BASECOL2012 edition (Dubernet et al. 2013) were created by the scientific maintainer using rate coefficients mostly extracted from the literature. It was recently underlined by Dubernet et al. (2023) that this method is no longer sustainable. Therefore, the producers of rate coefficients are now invited to send their data formatted in a requested template. The current scientific content of the BASECOL database, called BASECOL2023, corresponds to the efforts of the various co-authors in providing their data with that template; in doing so, they contribute to the long-term preservation of the data and to the data indexation with relevant and community standard metadata for atomic and molecular data, that is VAMDC standards (Albert et al. 2020; Dubernet et al. 2016, 2010)7. From surveys of the literature, we know that there are still missing rate coefficient datasets, and producers are welcome to contact the next BASECOL scientific leader, Dr Otoniel Denis-Alpizar, in order to include their data.

We would like to emphasise that BASECOL2023 provides an environment where the numerical data are not manipulated prior to their ingestion in the database, and if inconsistencies are noticed, the producers of the data are invited to provide new numerical data. In addition, prior to public access, the producers of the data privately visualise the display of their numerical and text data, and can ask that the BASECOL maintainer changes the text data. Finally, the references to the main papers for both the rate coefficients and the potential energy surfaces are provided, and the BASECOL home page emphasises that users must cite the original papers. The BASECOL technical design has been entirely updated: in particular, a versioning feature that allows accessibility to all versions has been added, and the dataset ingestion procedure has been reviewed in order to directly include the VAMDC metadata and to check the consistency of the datasets. A full description of the new BASECOL technical infrastructure is provided in Ba et al. (2020). From a scientific point of view, BASECOL2023 has been intensively updated in the past three years, and this paper provides the current status. BASECOL2023 contains a total of 491 collisional datasets of which 358 datasets correspond to the last version of the recommended datasets. It includes information on the collisional inelastic de-excitation of 103 atomic and molecular, neutral, and ionic species colliding mainly with projectiles such as H, He, H2, and H2O.

2 Description of the datasets found in BASECOL

2.1 Composition and display of datasets

The BASECOL data are organised and displayed in a collisional dataset. A dataset corresponds to a collision between two colliding species: the target and the projectile species. As the product species are formally the same as the colliding species (target and the projectile), BASECOL can handle elastic, inelastic, and possibly rearrangement processes if the product species are the same as the colliding species.

The species can either be neutral or charged and atomic or molecular in nature. It is described by its usual chemical formula and is internally uniquely identified by its InchIkey and InchI number8, possibly supplemented by the nuclear spin symmetry (ortho, para, meta, etc.). The species database website9 makes it possible to find the VAMDC species including the InchIkey and InchI number expressions.

Once the colliding species are identified, a dataset corresponds to three numerical tables: one table containing the process rate coefficients of the state-to-state energy level transitions of the two colliding species (in cm3 s−1) as a function of temperature (in kelvin), and one table per species containing the energy levels whose labels characterise the transitions in the rate coefficient table (see Sect. 2.4 for the specific issues of labelling the energy levels transitions for effective and thermalised rate coefficients).

The unique dataset is associated with its ‘main’ publication, that is, the one in which it was published10, and it is complemented by a short description of the methodologies used in the potential energy surface (PES) and the dynamical calculations wherever relevant. The PES’s references are systematically cited, as well as references linked to the energy levels (for the latter it depends on the availability of the information provided by the data producer). Additional references – such as references linked to methodologies or to a historical review of the collisional system – that might be associated with the dataset are also cited. Additional information about precision or review of data is sometimes included. In particular, datasets are labelled as ‘outdated’ whenever this is the case, or are labelled ‘not recommended’ when the datasets have errors either mentioned in a published erratum or mentioned privately by the authors.

As part of the newly designed BASECOL structure (Ba et al. 2020), the versioning of the dataset has been introduced. A new version is created when the rate coefficient table and/or the associated energy table are changed, and BASECOL provides access to the previous versions of the datasets in order to guarantee traceability of data and reproducibility of usage. We comment on the modifications between versions.

2.2 Discussion on BASECOL recommendation

The BASECOL interfaces, which display the list of available datasets corresponding to a query, indicate the status, ‘Recommended: yes or no’. ‘Recommended: no’ corresponds both to outdated datasets and to datasets with errors (see previous paragraph). It should be noted that VAMDC accesses the last version of the recommended datasets only to avoid confusing users. The current choice of BASECOL2023 is to provide access to ‘recommended sets’ only, but this paragdim could be changed upon a user’s request.

A priori, all datasets are recommended when they are first included in the BASECOL database. The outdated datasets are ‘non-recommended’ for the following reasons: 1) new calculations are performed with a clearly more sophisticated potential energy surface, 2) new calculations are performed with more sophisticated scattering methodologies (e.g. the basis set is larger, the scattering method has less approximation). Nevertheless, some datasets are still recommended even if they do not fit the above criteria, as they offer alternative realistic datasets that can be used to test the influence of rate coefficients in radiative transfer studies.

The detailed description of the datasets given in the following paragraphs explains the choices.

2.3 BASECOL2023 molecular quantum number description

The description of BASECOL2023 quantum numbers follows the VAMDC standards11. Within VAMDC standards the molecules are classified by fourteen so-called cases12. Each case corresponds to a specific type of molecule: diatomic, linear triatomic, non-linear triatomic, linear polyatomic, symmetric top, spherical, and asymmetric molecules, combined with its electronic state separated into closed-shell and open-shell states. Diatomic open-shell molecules can be described in two possible cases: hunda (Hund’s a coupling) and hundb (Hund’s b coupling). Table A.1 indicates the BASECOL2023 molecules and their cases.

Currently, three molecules have issues with the VAMDC cases because the energy tables provided by the authors cannot be described with the current VAMDC cases. The hundb case has been assigned to the energy table (ID = 127) because the SpinComponentLabel label does not exist in the linear polyatomic open shell (lpos) case. The hunda has been assigned to the C6H (X2Π) energy tables (ID = 154, 155) because the authors used (J, Ω) quantum numbers and the lpos case does not include Ω. This is a temporary solution while the VAMDC standards evolve. The CH3OH molecule is described with a spherical top closed shell (stcs) case, in which the label rovibSym is used for the symmetry of the torsional function (see Sect. 9.9 for more information).

2.4 Rate coefficients

The collisional rate coefficients provided by BASECOL are state-to-state rate coefficients, effective rate coefficients, and thermalised rate coefficients, each of which is defined below. In most cases, state-to-state (de-)excitation rate coefficients (R(T)) are obtained at a given temperature from Boltzmann thermal averages of the calculated state-to-state inelastic cross-sections obtained on a grid of kinetic energies E: (1)

where kB is the Boltzmann constant, µ is the reduced mass of the colliding system, and (α, β), (α′, β′) represent the initial and final levels of the target (α) and projectile (β). Therefore, a typical BASECOL rate coefficient table is composed of the following items: Cols. 1 and 2 contain the initial α and final α′ levels of the target, Cols. 3 and 4 contain the initial β and final β′ levels of the projectile, the subsequent columns give the state-to-state rate coefficients (Eq. (1)) at different temperatures (in kelvin).

These state-to-state collisional rate coefficients follow the principle of detailed balance, and reverse rate coefficients R(α′ → α;β′ → β)(T) can be obtained from forward rate coefficients by the usual formula: (2)

where 𝑔α and 𝑔β are the statistical weights related to the ro-vibrational levels of the target and projectile, respectively, and the different Eint are the ro-vibrational energies of the species. When the projectile is an electron or an atom whose internal energy does not change during the collision, the state-to-state (de)-excitation rate coefficient is Eq. (1) with β = β′ = 1.

When the projectile is a molecule, such as H2 or H2O, transitions are possible in the projectile molecule. Nevertheless, most published calculations with H2 do not allow excitation of H2, thereby fixing H2 in its lowest para (-p) (j = 0) and ortho (-o) (j = l) states. Within this approximation, the state-to-state (de)-excitation rate coefficient is Eq. (1) with β = β′ = 1, similarly to atoms.

BASECOL allows the inclusion of the so-called effective rate coefficients that are given by the sum of the state-to-state rate coefficients (Eq. (1)) over final projectile states, β′ for a given initial β: (3)

In BASECOL the effective rate coefficients are identified as ‘effective’ in the title of the dataset, and the table’s entry for the projectile initial level indicates the β level of Eq. (3), while the projectile’s final level is meaningless and is currently set equal to the initial level for convenience. It should be mentioned that these effective rate coefficients do not follow the principle of detailed balance, so both excitation and de-excitation rate coefficients should be calculated explicitly.

Finally, thermalised de-excitation rate coefficients can be obtained by averaging over the initial ro-vibrational levels of the projectile: (4)

with , where Z(T) is the partition function obtained as a sum over the β states. Such rate coefficients follow the principle of detailed balance automatically if an accurate quantum scattering methodology – such as the close-coupling (CC) or coupled states (CS) method – is employed. If the approximate scattering methodology is employed (such as classical, semi-classical, or mixed quantum/classical), the values of computed rate coefficients for excitation and quenching may need to be ‘symmetrised’ first to ensure that they satisfy the principle of detailed balance. The examples of such a symmetrisation procedure can be found in Boursier et al. (2020) and Mandal & Babikov (2023a).

For projectiles with ortho and para species such as H2 or H2O, the datasets can be calculated considering the two nuclear symmetries as independent. For example, the quasi-classical calculations (QCT) calculations by Faure et al. (2007b) directly calculate the rotational de-excitation rate coefficients of H2O by thermalised ortho and para H2 considered as separate species (labelled o/p-t-H2 in the tables of the Appendix). Another example is the quantum de-excitation of HCN by a thermalised para-H2O dataset (Dubernet & Quintas-Sánchez 2019; labelled p-t-H2O in the tables of the Appendix).

In some cases, the calculations are provided for a thermalisation over both the para- and ortho-projectile species. An example is the ro-vibrational de-excitation (Faure & Josselin 2008) of o/p-H2O with thermalised H2 over the two nuclear species (labelled t-H2 in the tables of the Appendix) and the calculations for the de-excitation of o/p-H2O by H2O (Boursier et al. 2020; Mandal & Babikov 2023a) thermalised over both para- and ortho-H2O projectiles (labelled t-H2O in the tables of the Appendix). The user is referred to the papers to see how the thermalisation was performed.

In BASECOL, the thermalised rate coefficients are identified as thermalised in the title of the dataset, and the entries for the projectile’s initial and final levels are meaningless. They are always denoted as the β = β′ = 1 level for convenience.

2.5 Fitting information of the datasets

BASECOL2012 had fitting features that made it possible to download and to visualise fitting functions for rate coefficient datasets; those fits were either provided in the authors publications (mainly for electron impact collisions), or were mostly calculated by one of the former BASECOL maintainers (F. Daniel) for collisions with the heavy projectiles. The list of fitted datasets is indicated in Table A.1 of our previous publication (Dubernet et al. 2013).

No additional set has been fitted since 2013 as the astrophysical users prefer to use their own fitting functions, but BASECOL2023 has been upgraded with a new graphical display of fits that allows us to visualise the quality of the fits.

The electron impact rate coefficients for D2O, H2O, and HDO datasets (Faure et al. 2004); HCN, HNC, DCN, and DNC datasets (Faure et al. 2007b); SiO (Varambhia et al. 2009); the HC3N–p-H2 dataset (Wernli et al. 2007a,b); and the o-H2CO–o/p-H2 datasets (Troscompt et al. 2009) use the following fitting equation introduced by Balakrishnan et al. (1999a): (5)

where R(T) is the rate coefficient in cm3 s−1, T the temperature in kelvin, and ak the fitted coefficients.

The electron impact rate coefficients for the CO+, HCO+, NO+, (Faure & Tennyson 2001), , and o/p-H3O+ datasets (Faure & Tennyson 2003) used the following fitting function with T0 = 300 K: (6)

where R(T) is the rate coefficient in cm3 s−1, T the temperature in kelvin, and a, b, c the fitted coefficients. The electron- rate coefficients dataset of Sarpal & Tennyson (1993) is fitted with the latter formula where T0 = 1 K (in BASECOL we used exp(c/T), so the coefficient c is negative for that particular dataset). The dataset (Lim et al. 1999) for the collision of CH+ with electrons is fitted with (7)

where R(T) is the rate coefficient in cm3 s−1, T is the temperature in kelvin, and a, b, c are the fitted coefficients.

Apart from the above cited datasets, BASECOL2012 datasets for collisions with heavy projectiles have been internally fitted with the so-called common fit equation’ (please note that there was a typo in the formula for this equation in Ba et al. (2020), which is corrected below): (8)

where R(T) is the rate coefficient in cm3 s−1, T is the temperature in kelvin, and ϵ, ak are the fitted coefficients (in addition T0 = 1 K is formally introduced for homogeneity purposes).

2.6 Search for the datasets

The search feature has evolved since the description of Ba et al. (2020). The ‘collision’ search of Ba et al. (2020) has been renamed ‘browse collision’, and a ‘search collision’ has been added. The latter search requires clicking on the fields in order to perform the selection, as can be seen in Fig. 1. This search collisions interface is extremely useful for rapidly querying the content of the database as one can access all datasets for a single or several target species, or for a single or several projectile species. One can find all datasets related to a given collisional process (rotation, vibration, ro-vibration, fine, and hyperfine). One can select a given range of years, the name of an author, or part of the name of an author. The implicit rule of selection between the year, target, target symmetry, collider (i.e. projectile), and collider symmetry (i.e. projectile symmetry) fields is an ‘and’ rule, and the explicit rule for a given field is an ‘or’ rule.

thumbnail Fig. 1

Query interface for collisional rate coefficients for HCN-He with hyperfine selection. This interface is accessible from the ‘search collisions’ item in the black band.

3 Bibliographic database

The 2023 bibliographic database can be independently searched in the search articles section (see Fig. 1). The bibliographic database includes the references attached to the collisional datasets only. The references are classified in five categories: category 1 corresponds to the main publication where the data are published, category 2 corresponds to the references of the potential energy surfaces used to calculate the rate coefficients, category 3 corresponds to references linked to the spectroscopy of the molecules (energy tables), category 4 is used whenever a methodology or a code is mentioned, and category 5 corresponds to the context. This category index selects which references are sent to VAMDC. Currently, we transfer all references up to and including category 3.

Each reference is indexed with keywords that allow us to narrow the search of references in the database, for example with respect to the target or projectile species, the type of data that can be found (cross-sections, rate coefficients, potential energy surfaces), the type of transitions (rotation, fine, hyperfine, etc.), or even the programs used (this can be found via the key term miscellaneous: program). The outputs of the bibliographic database are in BibTeX and in BASECOL internal format.

4 BASECOL policies

When the data producer submits the paper related to the datasets to a journal, he/she should contact the BASECOL scientific leader whose credentials are in the contact section of the BASECOL website. In return, the data producer receives the instructions and a directory containing examples of the files to be sent. We prefer not to provide the information online as items might change over time, and we stress the importance of following the instructions in order to speed up the procedure. Once the publication is accepted by a journal, the data producer sends the package of information that includes numerical data and text data. The numerical data are composed of the rate coefficients table and the energy table that allows to identify the transitions in the rate coefficients table. To this effect, the producer is invited to follow VAMDC standards for the quantum numbers’ designation. The text data are composed of a description of the main features of the methodology used in the calculations and a file containing the references cited in the methodology. The producer includes the relevant publications linked to the dataset in the package. The text data, references, energy table values, and additional metadata are included in the original producers’ file, which contains the numerical values of the rate coefficients, and a so-called ingestion file is created. The BASECOL manager uploads this ingestion file to the database through a script that parses the file. The parsing procedure checks the consistency of the numerical data. Many items related to the structure of the ingestion file and to the ingestion procedure are already described in the BASECOL technical paper by Ba et al. (2020). During the process of creating the entries for BASECOL, the scientific maintainer interacts with the producer in order to verify any issues that might be raised in the various data. At the end, the producer verifies the data on a password-protected private website and gives his/her agreement for publication on the public website. From 2021 the BASECOL business model relies on the data producers sending data to the maintainer and following the above described policies. The data producer is informed and agrees that his/her mail credentials are kept so that the person who prepared the initial numerical data can be contacted.

5 Collisions with electrons

Table B.1 provides the collisional systems with electrons as projectiles; no new dataset has been added since BASECOL2012, indeed no authors sent their data in the requested format. BASECOL2023 datasets have been upgraded with VAMDC standards for the description of quantum numbers, and the energy levels unit has been changed to wavenumbers whenever it was necessary. The electron impact rate coefficients are labelled ‘recommended’ in BASECOL, even if newer datasets can be found in the literature. For more recent information on electron impact collision for astrophysical applications, a review can be found in Tennyson & Faure (2019). In addition, several academic and open science databases, mainly aimed at plasma application, contain rate coefficients for the collisional excitation of atoms and molecules by electrons (see VAMDC; Albert et al. 2020; and the LAMDA; van der Tak et al. 202013; and EMAA14 databases for astrophysical applications).

6 Atoms and atomic ions with heavy partners (H, He, o/p-H2)

Table B.2 provides the list of datasets for the excitation of the fine structure of C and C+ (sometimes referred to as C I and C II, respectively), of O (OI), of S (S I), and of Si and Si+ (Si I and Si II, respectively). We say that an atomic species has a complete collisional panel when datasets are available for the four projectiles: H, He, o/p-H2.

The carbon atom C has a complete collisional panel. BASECOL2023 has been updated with a dataset (Bergeat et al. 2018) for the de-excitation of C(3PJ) by He for temperatures up to 350 K. We consider that this dataset supersedes the dataset by Staemmler & Flower (1991) as the theoretical cross-sections reproduce most of the resonances found in the experimental results well; thus, we assume that the theoretical potential energy surfaces (PES) are accurate enough to provide reliable cross-sections and rate coefficients. BASECOL2012 already included the dataset from Abrahamsson et al. (2007) for C(3PJ) in collision with H that superseded the non-recommended dataset of Launay & Roueff (1977) and a dataset (Schröder et al. 1991) for C(3PJ) impacted by o/p-H2 for temperatures up to 1000K/1200K.

The carbon C+(2P1/2) ion has an incomplete collisional panel. The dataset C+(2P1/2)-H comes from Barinovs et al. (2005) for temperatures up to T = 2000 K. BASECOL2023 has been updated with two datasets (Kłos et al. 2020a) for the quenching of the spin-orbit transition of C+(2P1/2) by o/p-H2 for temperature up to 500 K; those datasets have been calculated with a newly calculated PES (Kłos et al. 2020a) and with CC calculations using a basis set that includes rotational levels of ortho-H2 up to j=15 or of para-H2 up to j = 16. The dataset with ortho-H2 corresponds to state-to-state rate coefficients restrained to o-H2 remaining in its lowest rotational level (j = 1), while the dataset for para-H2 corresponds to thermalised rate coefficients (see Eq. (4)) calculated with state-to-state rate coefficients involving transitions between para-H2 rotational levels.

The oxygen atom O(3PJ) has a complete collisional panel. The quenching of the spin-orbit transition of O(3PJ) by H has been revisited by two groups (Lique et al. 2017; Vieira & Krems 2017), and new calculations for the de-excitation of O(3PJ) by o/p-H2 (Lique et al. 2017) and by He (Lique et al. 2017) have been performed. BASECOL2023 has been updated with these five recommended datasets. Therefore, the old datasets for O–H (Abrahamsson et al. 2007; Launay & Roueff 1977) and O–o/p-H2 (Jaquet et al. 1992) are now obsolete and labelled as non-recommended.

For the quenching of the oxygen atom O(3PJ) by H, the competing datasets (Lique et al. 2017; Vieira & Krems 2017) calculated the same year, use different potential energy surfaces, but identical spin-coupling terms (Parlant & Yarkony 1999): the calculation of Lique et al. (2017) uses the recent PES from Dagdigian et al. (2016), and the calculations of Vieira & Krems (2017) use the PES from Parlant & Yarkony (1999). Vieira & Krems (2017) mentioned that they corrected some errors made by Abrahamsson et al. (2007), and with the help of machine learning techniques they provide error bars on the rate coefficients.

For the S (3P), Si (3P) atoms and the Si+(2P1/2) ion, the collisional panel is incomplete since only one projectile is available: either H or He. The dataset (Barinovs et al. 2005) for the quenching of the spin-orbit transition of Si+ by H for temperatures up to 2000 K was already in BASECOL2012. BASECOL2023 has been updated with two recent datasets (Lique et al. 2018) for the de-excitation of S (3P) by He and of Si (3P) by He for temperatures up to 1000 K.

7 Diatomic molecules with heavy partners

The diatomic species Table B.3 includes neutral molecules, cations and anions in collision with He, H and H2 for astrophysical applications, as well as some collisional datasets concerning excitation by Ar and Ne.

7.1 Anions and cations

BASECOL2012 had three ionised species only. It included the rotational de-excitation of CH+ by He with two recommended datasets: one dataset (Turpin et al. 2010) for transitions among six rotational levels (T = 1–200 K) and another dataset (Hammami et al. 2009) for transitions among 11 levels (T = 20–2000 K). The latter dataset already superseded an older dataset (Hammami et al. 2008a) marked as non-recommended. BASECOL2012 also included the rotational de-excitation among eleven rotational levels of CN− by o/p-H2 (Kłos & Lique 2011) and among eleven levels of SiH+ by He (Nkem et al. 2009). BASECOL2023 has been updated with nine additional datasets concerning the rotational and vibrational excitation of (Mant et al. 2020a,c,b) in collision with He, Ar, and Ne, and of CN− (González-Sánchez et al. 2020, 2021; Mant et al. 2021) in collision with He and Ar. As far as cations are concerned, the new additions mainly concern rotational de-excitation of the following species: AlO+ by He (Denis-Alpizar et al. 2018c); 36ArH+ by He (Bop et al. 2016); 36ArD+ by He (García-Vázquez et al. 2019); CF+ by He (Denis-Alpizar et al. 2018a), by p-H2 (Denis-Alpizar & Rubayo-Soneira 2019; Desrousseaux et al. 2021), and by o-H2 (Desrousseaux et al. 2021); HeH+ by H (Desrousseaux & Lique 2020); NeH+ by He (Bop et al. 2017); NO+ by He (Denis-Alpizar & Stoecklin 2015) and by p-H2 (Cabrera-González et al. 2020); and NS+ by He (Cabrera-González et al. 2018).

In the case of the collisional rotational excitation of CF+ with p-H2 (Denis-Alpizar & Rubayo-Soneira 2019; Desrousseaux et al. 2021), a good agreement was found between the two new sets of data despite the use of a less accurate PES by Denis-Alpizar & Rubayo-Soneira (2019). The dataset of Denis-Alpizar & Rubayo-Soneira (2019) provides rate coefficients for roughly the same transitions, but for temperatures between T = 10 K and T = 300 K, while Desrousseaux et al. (2021) provide data between T = 5 K and T = 150 K.

The de-excitation among rotational levels of NS+ cation by H2 has been included with several datasets: a first dataset (Bop 2019; 24 levels; T = 5–100 K) of NS+ in collision with p-H2 (j = 0) that was calculated with a PES spherically averaged over the H2 directions, and two datasets (Bop et al. 2022a; 15 levels; T = 5–50 K) in collision with p-H2 (j = 0) and with o-H2 (j = 1); both datasets were calculated with a 4D PES (Bop et al. 2022a). For these datasets, the authors (Bop et al. 2022a) performed some interesting precision tests related to the dimension of the H2 rotational basis in the dynamical calculations. They found that the neglect of higher H2 rotational levels induced differences up to 30% in the rate coefficients.

The rate coefficients among hyperfine levels, obtained via IOS recoupling techniques, are added for CF+ by He (Denis-Alpizar et al. 2018a), for NS+ by He (Cabrera-González et al. 2018), and for NS+ by p-H2(j = 0) (Bop 2019). The ro-vibrational excitation of 36ArH+ by He (García-Vázquez et al. 2019) has been added as well.

7.2 CH

BASECOL2023 is enriched with the CH species with two datasets: the fine structure resolved excitation of CH(2Π) by He (Marinakis et al. 2015) and the hyperfine structure resolved excitation for CH(2Π)-He (Marinakis et al. 2019). The hyperfine results are obtained with a recoupling technique using the data from Marinakis et al. (2015).

7.3 CN, 13CN, C15N

The current CN data (Table B.3) include collisions with He and H2 and tackle rotational, fine and hyperfine resolved de-excitation processes. Nine recommended datasets are available for CN, one for 13CN and one for C15N.

7.3.1 CN–He

BASECOL2012 included the CN–He system with two datasets: one for transitions among the lowest 41 fine levels of CN for temperatures between 5 and 350 K (Lique et al. 2010b) and for transitions among the lowest 37 hyperfine levels of CN for temperatures between 5 and 30 K (Lique & Kłos 2011).

7.3.2 CN and isotopologues with H2

BASECOL2023 has been enriched with collisional processes involving the H2 projectile for CN, 13CN, and C15N. The CN-H2 saga includes a first publication by Kalugina et al. (2012b), where they calculated a 4D PES and then reduced the dimensionality to a 3D PES in order to calculate rate coefficients among hyperfine levels of CN in collision with p-H2(j = 0). This dataset, included in BASECOL2012, is now superseded by the new calculations cited thereafter and marked as non-recommended. In a subsequent publication, Kalugina et al. (2013) calculated a 4D PES, and using this 4D PES they calculated rate coefficients among rotational and fine resolved structure of CN in collision with o-H2 (j = 1) and with para-H2 (j = 0,2); for the fine resolved structure calculations they used a recoupling technique. For para-H2 they provided state-to-state rate coefficients that include transitions j(H2) = 0–0, 2–2 and 2–0 (note that separate fine structure datasets are provided for j(H2) = 0–0 and j(H2) = 2–0, 2–2 as the 0–0 dataset includes 25 transitions among 25 fine levels of CN, while the j(H2) = 2–0, 2–2 datasets involve 17 fine levels). Finally, Kalugina & Lique (2015) used the PES from Kalugina et al. (2013) to calculate rate coefficients among hyperfine levels of CN using a recoupling technique. The hyperfine rates from Kalugina & Lique (2015) are within a factor of two of those reported in Kalugina et al. (2012b) due primarily to the use of a reduced PES in the latter case. Two new datasets have been added for the hyperfine excitation of 13CN and of C15N by para-H2 (Flower & Lique 2015), where the PES of Kalugina et al. (2013) is used.

7.4 CO

The current CO data (Table B.3) include collisions with H, He, H2, and H2O, and tackle rotational, vibrational, and ro-vibrational de-excitation processes. 17 recommended datasets are available.

7.4.1 CO–He

BASECOL2012 already had datasets (Cecchi-Pestellini et al. 2002) for the de-excitation of 15 rotational levels of CO (T = 5– 500 K) and of seven vibrational levels of CO (T = 500–5000 K).

7.4.2 CO–H

BASECOL2012 had a dataset by Balakrishnan et al. (2002) for the de-excitation of five vibrational levels of CO in the temperature range from 100 K to 3000 K. BASECOL2012 also included two datasets (Balakrishnan et al. 2002) calculated with the CC method; they span the low-temperature range (T = 5–100 K) among eight rotational levels and the high-temperature range (T = 100–3000 K) among 17 rotational levels. These three datasets were calculated with the PES of Keller et al. (1996); they are kept as recommended in order to provide meaningful comparisons with the more recent data cited below. New datasets for the CO-H system have been added to BASECOL2023 for rotational de-excitation (Walker et al. 2015) and for ro-vibrational de-excitation (Song et al. 2015b,a); both datasets use the PES of Song et al. (2013).

The rotational de-excitation rate coefficients (Walker et al. 2015) for temperatures ranging from 2 K to 3000 K are obtained for CO (v = 0, j) quenching from j = 1–45 to all lower j′ levels, where j is the rotational quantum number. CC and CS calculations were performed in full dimension for j = 1–5, 10, 15, 20, 25, 30, 35, 40, and 45, while scaling approaches were used to estimate rate coefficients for all other intermediate rotational states.

For the ro-vibrational de-excitation process in the temperature range from 2 to 3000 K, the dataset (Song et al. 2015b) provides the rate coefficients from initial states (v = 1–5, j = 0– 30) to (v′, j′), where v’ = 0, 1,…, v − 1, and j′ = 0, 1,…, the highest final j′ = 27–42, depending on the initial j. The transitions for larger final j′ are not reported, either because they are negligibly small, or because they were not completely converged. It should be noted that the rate coefficients for ro-vibrational (v = 1, j = 0–30) → (v′ = 0, j′) transitions were obtained from scattering cross-sections previously computed with the CC method by Song et al. (2015a). Combining these with the rate coefficients for vibrational v = 1–5 → v′ < v quenching obtained with the infinite-order sudden approximation, Song et al. (2015b) used a extrapolation scheme that yields the rate coefficients for ro-vibrational v = 2–5, j = 0–30, de-excitation.

7.4.3 CO–H2

BASECOL2012 already contained datasets (Yang et al. 2010) calculated with the PES of Jankowski & Szalewicz (1998), which provided the rotational de-excitation of CO by o/p-H2 among the lowest 41 rotational CO levels and for temperature between 1 K and 3000 K. The above datasets provide a larger number of transitions for a larger temperature range than previous datasets (Wernli et al. 2006; Flower 2001a) calculated with the same PES (Jankowski & Szalewicz 1998). All datasets are kept as recommended, as no strong argument can distinguish between the methodologies.

New datasets for the ro-vibrational de-excitation of CO by o/p-H2 have been added to BASECOL2023 (Yang et al. 2016): the ro-vibrational de-excitation rate coefficients for all transitions from CO (v = 1, j = 1–5) to (v′ = 0, j′ = 0–22) in collisions with para-H2 (j = 0) and ortho-H2 (j = 1) are provided. In addition, the state to state rate coefficients for vibrational transitions of CO from (v = 2, j = 0) to (v′ = 1 and 0, j′ = 0–20) are also provided for para-H2 remaining in its ground rotational state (j = 0) and for para-H2 excited from j = 0 to j = 2. Those calculations are based on the PES of Yang et al. (2015b).

7.4.4 CO–H2O

For cometary applications, BASECOL2023 has been updated with two datasets (Faure et al. 2020) with thermalised rate coefficients for the de-excitation of CO by o/p-H2O (11 levels; T = 5–100 K). The calculations use a new 5D PES (Kalugina et al. 2018) and the statistical approach of Loreau et al. (2018). The thermalised rate coefficients are obtained from the state-to-state rate coefficients summing over the final states of o/p-H2O and averaging over the initial rotational states of o/p-H2O where p-H2O and o-H2O are independent species.

7.5 CS

The CS data (Table B.3) include collisions with He and H2, and tackle rotational and ro-vibrational processes; six recommended datasets are available.

7.5.1 CS–He

BASECOL2012 already included collisions of CS with He that are still recommended: one dataset (Lique et al. 2006b) for the de-excitation among the lowest 31 rotational levels of CS (T = 10–300 K) and another one (Lique & Spielfiedel 2007) for the de-excitation among the lowest 114 ro-vibrational levels (T = 300–1500K).

7.5.2 CS–H2

BASECOL2023 has been updated with collisional processes with the H2 molecule. The recent rotational de-excitation datasets for CS by o/p-H2 of Denis-Alpizar et al. (2018b) have been added and supersede previous results (Turner et al. 1992; Green & Chapman 1978) calculated with an old PES (Green & Chapman 1978).

Two new datasets by Yang et al. (2018a) have been included for the ro-vibrational de-excitation of CS by o/p-H2. Those datasets cover the ro-vibrational de-excitation rate coefficients from the CS ro-vibrational states (v = 1, j = 1–5) to the (v′ = 0, j′ = 0–35) levels in collision with para-H2 (j = 0) and with ortho-H2 (j = 1). In addition, the state-to-state rate coefficients for ro-vibrational transitions of CS from (v = 1, j = 1–5) to (v′ = 0, j′ = 0–33) are also provided for para-H2 excited from j = 0 to j = 2, as well as the state-to-state rate coefficients for ro-vibrational transitions of CS from (v = 1, j = 1–5) to (v′ = 0, j′ = 0–28) for ortho-H2 excited from j = 1 to j = 3. Within those two datasets, the rotational de-excitation rate coefficients among the first six rotational levels of CS are also provided for v = 0 for collisions with both para-H2(j = 0) and ortho-H2(j = 1).

7.6 HCl

The current HCl data (Table B.3) include collisions with He, H2, and H, and tackle rotational and hyperfine resolved de-excitation processes. Six recommended datasets are available.

7.6.1 HCl–He

BASECOL2023 has been updated with three datasets: two datasets for the de-excitation among rotational levels of HCl, those sets have been calculated by Lanza & Lique (2012) (11 levels; T = 10–300 K) and by Yang & Stancil (2014) (21 levels; T = 1–3000 K), and a dataset for the de-excitation from hyperfine resolved transitions (40 levels; T = 10–300 K; Lanza & Lique 2012) obtained by a recoupling technique. The rotational datasets of Lanza & Lique (2012) and of Yang & Stancil (2014) are of comparable quality and are both recommended; in addition, the hyperfine rate coefficients could be obtained from the latter dataset (Yang & Stancil 2014) using the usual recoupling techniques (Lanza & Lique 2012). These datasets supersede the previous rotational and hyperfine datasets of Neufeld & Green (1994) as Lanza & Lique (2012) and Yang & Stancil (2014) use more recent PES and better methodologies for the scattering calculations. The datasets of Neufeld & Green (1994) are now marked as non-recommended.

7.6.2 HCI–H2

BASECOL2023 has been updated with two rotational datasets (Lanza et al. 2014a) for the de-excitation among the eleven lowest rotational levels of HCl (T = 10–300 K) with o/p-H2. Those rotational state-to-state rate coefficients were obtained with rotational basis sets that include, respectively, the j2 = 3 and j2 = 2 levels of H2. It should be mentioned that the dataset with para–H2 includes transitions among the j2 = 0, 2 levels of H2 projectile.

7.6.3 HCI–H

More recently, calculations including dissociation were performed by Lique & Faure (2017) for the rotational excitation of HCl-H system. Their rotational de-excitation rate coefficients (Lique & Faure 2017; 11 levels; T = 10–500 K) are now in BASECOL2023.

7.7 HF

The current HF data (Table B.3) include collisions with He, H2, H, and H2O, and tackle rotational de-excitation processes. Seven recommended datasets are available.

7.7.1 HF–He

BASECOL2023 has been updated with a dataset (Yang et al. 2015a) for the rotational de-excitation of HF by He (21 levels and T = 1–3000 K), this dataset is calculated with the PES of Moszynski et al. (1994). BASECOL2012 already included the dataset (10 levels; T = 0.1–300 K) of Reese et al. (2005) that was calculated with the more recent PES of Stoecklin et al. (2003). Yang et al. (2015a) presented a comparison with the results obtained by Reese et al. (2005); they indicate a percentage difference from 20% to 75% at 50 K for most of the strongest transitions. As no objective quality arguments can be put forward, the two datasets are kept as recommended.

7.7.2 HF–H2

BASECOL2023 has also been updated with two datasets (Guillon & Stoecklin 2012) for the de-excitation of six rotational levels of HF in collision with o/p-H2 (T = 0.1–150 K): these datasets include some transitions within the H2 rotational levels.

7.7.3 HF–H

A recent dataset (Desrousseaux & Lique 2018) for the rotational de-excitation of HF by H (9 levels T = 10–500 K) has been added to BASECOL2023; it uses the PES of Li et al. (2007).

7.7.4 HF–H2O

For cometary applications, BASECOL2023 has been updated with two datasets (Loreau et al. 2022) with thermalised rate coefficients for the de-excitation of HF by o/p-H2O (7 levels; T = 5–150 K). The calculations use a new 5D PES (Loreau et al. 2020) and the statistical approach of Loreau et al. (2018). The thermalised rate coefficients are obtained from the state-to-state rate coefficients summing over the final states of o/p-H2O and averaging over the initial rotational states of o/p-H2O where p-H2O and o-H2O are independent species.

7.8 HD

The current HD data (Table B.3) include collisions with He, H2, and H, and tackle rotational and ro-vibrational de-excitation processes. Ten recommended datasets are available.

7.8.1 HD–He

All the BASECOL datasets concerning HD in collision with He had been calculated using the PES of Muchnick & Russek (1994). BASECOL2012 already had the rotational de-excitation of HD by He (10 levels; T = 80–2000 K) by Roueff & Zeippen (1999). BASECOL2023 has been updated with two datasets from Nolte et al. (2011) for the ro-vibrational de-excitation of HD by He: those two datasets span different temperature range and transitions. In those calculations, Nolte et al. (2011) extended the calculations of Roueff & Zeippen (2000) to include transitions with j = 0 and 1 for v = 0–17, and for which Δ v = 0, −1, −2. Compared to Roueff & Zeippen (2000), significant discrepancies were found for the highest previously considered vibrational state of v = 3, but for v = 0, 1, 2, the new results are very close to previous results. The ro-vibrational data from Roueff & Zeippen (2000) were never provided to BASECOL.

7.8.2 HD with H2 projectile

Two new datasets, calculated with the PES of Patkowski et al. (2008), have been included in BASECOL2023 for the de-excitation of nine rotational levels of HD by o/p-H2 (Wan et al. 2019) for temperatures up to 10 000 K. These results supersede the results (9 levels; T = 50–500 K) of Flower (1999a) as the latter calculations used on older PES (Schwenke 1988) and did not take into account the excitation of the H2 molecule in the rotational basis set. Therefore, the rotational dataset from Flower (1999a) is now indicated as non-recommended. The BASECOL2012 datasets for the ro-vibrational de-excitation of HD by o/p-H2 by Flower & Roueff (1999a) with the PES of Schwenke (1988) have not been revisited and to our knowledge are currently the only available datasets.

7.8.3 HD–H

A new dataset for the rotational de-excitation of eleven rotational levels of HD by H (Desrousseaux et al. 2018) was added to BASECOL2023 in the temperature range between 10 K and 1000 K; calculations were performed with the PES of Mielke et al. (2002). BASECOL2012 already included the rotational de-excitation of HD by H for ten rotational levels and a temperature range from 100 K to 2000 K (Roueff & Flower 1999) where the PES of Boothroyd et al. (1996) was used. The rotational dataset of Roueff & Flower (1999) is kept as recommended to keep the coherence with the ro-vibrational de-excitation rate coefficients of HD by H (Flower & Roueff 1999a) calculated with the same PES (Boothroyd et al. 1996). In addition, there is no strong argument about the difference of quality of the PES of Boothroyd et al. (1996) and the one of Mielke et al. (2002).

7.9 H2

The current H2 data (Table B.3) include collisions with He, H2, and H, and they tackle rotational and ro-vibrational de-excitation processes. Eleven recommended datasets are available.

BASECOL2023 was updated with one new dataset for the collision of H2 with H (Lique et al. 2012), where the ortho-para conversion was tackled. All the other datasets were already included in BASECOL2012, and they form a very complete manifold of datasets calculated at the end of the last century.

7.9.1 H2 with He projectile

The ro-vibrational de-excitation datasets of o/p-H2 by He calculated with the PES of Muchnick & Russek (1994) are currently the only available datasets (Flower et al. 1998) in BASECOL. These results can be used for the rotational de-excitation of o/p-H2 by He. Flower et al. (1998) provided ro-vibrational rate coefficients for all transitions among levels below (v = 3, j ≤ 8, E = 15228.88 cm−1) for para-H2 and below (v = 3, j ≤ 7, E = 14495.46 cm−1) for ortho-H2 (T = 100–6000 K). It should be noted that for para-H2 the rate coefficients had not been calculated for transitions involving the 27th level of para-H2, (i.e. v = 1, j = 14), but they were available for transitions involving the 28th level (v = 3, j = 8); so, in BASECOL2023 we decided to limit the data set at the 26th level. For ortho-H2, the rate coefficients had not been calculated for transitions involving level 24 (i.e. v = 2, j = 11), but they were calculated for transitions involving level 25 (v =3, j = 7), so in BASECOL2023 we limited the dataset at level 23. In BASECOL2012, the rate coefficients for the missing transitions were set to zero. Nevertheless, another work has been carried out for this system. Balakrishnan et al. (1999b) calculated ro-vibrational de-excitation rate coefficients from v = 2 to 6, with Δv = −1, for temperatures between 100 K and 4000 K. For ortho-H2 the transitions involve de-excitation from (v, j = 1–7) to (v − 1, j = 1–11) and to (v, j = 1–5). For para-H2 the transitions involve de-excitation from (v, j = 0–6) to (v − 1, j = 0–10) and to (v, j = 0–4). These calculations are an extension for v = 4, 5, 6 of the work of Flower et al. (1998) using the same PES (Muchnick & Russek 1994). It should be noted that the calculations of Balakrishnan et al. (1999b) are an extension of the calculations by Balakrishnan et al. (1999a), but with a larger ro-vibrational basis set. Ro-vibrational results of Balakrishnan et al. (1999b) and Flower et al. (1998) show discrepancies for ro-vibrational results with large Δ j transitions, but there is no conclusion about the respective quality of results. As far as pure rotational calculations are concerned, Flower et al. (1998) and Balakrishnan et al. (1999a) agree well at the published temperature (100 K and higher). For unknown reasons, those data have never been included in BASECOL, and if the authors (Balakrishnan et al. 1999a) provide their data in the BASECOL format, we are happy to include them.

7.9.2 H2 with o/p-H2 projectile

BASECOL2023 includes four datasets (Flower & Roueff 1998a, 1999b) with the o/p-H2 projectile; those datasets have been obtained with the PES of Schwenke (1988). With the p-H2 projectile kept in its ground state (v = 0, j= 0), two datasets (Flower & Roueff 1998a) provide ro-vibrational rate coefficients between 100 K and 6000 K for the de-excitation from the 26 lowest target para-H2 levels, and from the 23 lowest target ortho-H2 levels. Flower & Roueff (1998a) calculated more levels: for para-H2 such that j ≤ 16 in v = 0, j ≤ 12 in v = 1, and j ≤ 8 in v = 2 and for target ortho-H2 levels such that j ≤ 15 in v = 0, j ≤ 13 in v =1, j ≤ 9 in v = 2, and j ≤ 7 in v = 3. For the reasons developed above for H2–He, BASECOL2023 truncates the datasets.

With the ortho-H2 projectile kept in its ground state (v = 0, j = 1), two datasets (Flower & Roueff 1999b) provide ro-vibrational rate coefficients between 100 K and 6000 K for the de-excitation from the 19 lowest target para-H2 levels, and from the 17 lowest target ortho-H2 levels. Flower & Roueff (1999b) calculated ro-vibrational rate coefficients for more levels in the case of ortho-H2 such that j ≤ 15 in v = 0, j ≤ 13 in v =1 and j ≤ 9 in v = 2. But rate coefficients have not been calculated for transitions involving the 18th and 20th levels of the ortho-H2 target (i.e. v = 3, j = 1; v = 3, j = 3). Therefore, BASECOL2023 provides the data set up to level 17 of the ortho-H2 target. We are aware of the recent calculations by Hernández et al. (2021) of rotational H2-H2 de-excitation rate coefficients and we invite the authors to provide the data in our format.

7.9.3 H2 with H projectile

Currently, BASECOL2023 includes two datasets (Flower & Roueff 1998b) for the ro-vibrational de-excitation of o/p-H2 by H; those datasets have been calculated with the PES of Boothroyd et al. (1996) and provide rate coefficients from 100 K to 6000 K: one dataset for p-H2 with 26 ro-vibrational levels and another one for o-H2 with 23 ro-vibrational levels (see the paragraph on H2-He above for explanations on the number of levels in the datasets).

The above results could be used for the rotational excitation of o/p-H2 by H, but the pure rotational rate coefficients have differences as much as a factor of 2 compared to the results of Forrey et al. (1997) and the contribution of the reactive channel to the inelastic rate coefficients is not included as been done in Lique et al. (2012).

BASECOL includes the two datasets calculated by Forrey et al. (1997) that provide rotational de-excitation among the lowest three rotational levels of either p-H2 or o-H2 between 100 K and 1000 K. These datasets have been calculated with the same 3D PES (Boothroyd et al. 1996) as the ro-vibrational datasets of Flower & Roueff (1998b), but an exact wave function for H2 is used instead of a harmonic approximation. This approximation is likely to explain the difference of factor of two between the two types of calculations. Indeed, Forrey et al. (1997) compared various ways to reduce a 3D PES to a 2D PES: a rigid rotor approximation, an average of 3D PES over the harmonic oscillator approximation, an average of 3D PES over the exact ro-vibrational wave function. They found that the rigid rotor approximation and the harmonic oscillator wave function strongly underestimate the rotational cross-sections (about a factor of two).

Finally, the combination of inelastic scattering of H2 by H and ortho-para conversion of H2 via H exchange has been studied by Lique et al. (2012) using the PES of Mielke et al. (2002). BASECOL2023 has been updated with the corresponding dataset of collisional rate coefficients among the first nine rotational levels of H2 in collision with H for temperatures between 300 K and 1500 K (Lique et al. 2012). The differences between the data-sets of Forrey et al. (1997), Flower & Roueff (1998b), and Lique et al. (2012) are given in Fig. C.1 and show the importance of considering the exchange channel for this collision.

7.10 KCl

BASECOL2023 was updated with the KCl molecule and with a single dataset (Sahnoun et al. 2018) concerning the de-excitation of KCl by p-H2 (j = 0) among the 16 lowest rotational levels of KCl (T = 2–50 K).

7.11 NaH

Another new molecule is NaH, and the current unique dataset (Bop et al. 2019b) concerns the rotational de-excitation of NaH by He (11 levels; T = 5–200 K) calculated with a PES averaged over the ground vibrational wave function of NaH (Bop et al. 2019b).

7.12 NH

The NH(X3σ+) data (Table B.3) include collisions with He and tackle the rotational fine structure process; two recommended datasets are available, and no strong arguments could be used to distinguish between them. BASECOL2023 has been updated with a new dataset (Ramachandran et al. 2018) for the fine structure rotational excitation of NH by He (25 levels; T = 10–350 K). This dataset has been calculated with a 2D PES averaged over a 3D PES that included the vibrational coordinate of NH when the previous dataset of Tobola et al. (2011), already in BASECOL2012, had been calculated with a 2D PES. It should be noted that both datasets agree reasonably well with the experimental rate coefficients of Rinnenthal & Gericke (2002); they both provide transitions among the lowest 25 rotational levels and in the same temperature range up to 350 K. Figure C.2 displays the differences between the two calculated rate coefficient datasets: as it appears that they do not show any significant differences (the average percentage difference between the two data sets is less than 40% for the ΔN = ΔF transition), and it is worth noting that the differences are not homogeneous. Both datasets are marked as recommended in BASECOL2023.

7.13 NO

The NO data (Table B.3) include collisions with He and H2 and tackle fine and hyperfine processes; two recommended datasets are available. BASECOL2012 already had the dataset (Kłos et al. 2008) for the rotational de-excitation of the fine structure levels of NO by He (98 levels; T = 10–500 K). On that dataset (Kłos et al. 2008), BASECOL2023 has updated the notation for the Kronig parity labels in order for them to agree with VAMDC standards, and the energy levels have been put in increasing order, but the scientific content is not changed; the final version of the dataset has changed to v4. BASECOL2023 has been updated with a dataset (Ben Khalifa & Loreau 2021) for the rotational de-excitation of the hyperfine structure of NO by p-H2 (100 levels; T = 7–100 K), the authors use the new PES of Kłos et al. (2017a).

7.14 OH, OD

The OH data (Table B.3) include collisions with He, H2, and H, and tackle rotational fine and hyperfine structure resolved processes. Ten recommended datasets are available.

7.14.1 OH–He

The oldest dataset (Kłos et al. 2007), already in BASECOL2012, includes fine structure de-excitation rate coefficients of OH by He using the 2D PES of Lee et al. (2000). BASECOL2023 has been updated with a more recent dataset (Kalugina et al. 2014) that provides rate coefficients for the same system and process.

This is for the same number of transitions (roughly 44) and for the same temperature range (T = 5–350 K), but the authors used the new vibrationally averaged 3D PES of Kalugina et al. (2014). The discussions of Kalugina et al. (2014) seem to show that a vibrationally averaged PES provides some theoretical results in closer agreement with the experimental results. Nevertheless, other tests (Kalugina et al. 2014) show no difference in using either a 2D or an averaged 3D PES. For all the above reasons, the two datasets are indicated as recommended. We checked both sets of rate coefficients at 5, 10, 50, and 300 K. For the transitions up to level 9.5e, the agreement is good, with averaged percentage differences of 28.3, 19, 18.4, and 10.9, respectively. However, for transitions from level 9.5e up to level 10.5e, the averaged percentage differences are 172.2, 130.1, 64.3, and 101, respectively.

BASECOL2023 is further updated with a dataset (Marinakis et al. 2019) that provides hyperfine resolved collisional de-excitation rate coefficients of OH by He. The authors used a recoupling technique together with the nuclear spin-free S matrices of Kalugina et al. (2014).

7.14.2 OH/OD–H2

The OH-H2 system has been investigated by Offer et al. (1994), the corresponding datasets can be found on the LAMDA database (LAMDA; van der Tak et al. 2020). BASECOL2023 was updated with two datasets (Kłos et al. 2017b) for the fine structure de-excitation of OH by o/p-H2 (20 levels; T = 10–150 K) and two datasets (Kłos et al. 2020b) for the hyperfine resolved structure de-excitation of OH by o/p-H2 (24 levels; T = 10–150 K), the four datasets were obtained with the PES of Ma et al. (2014). The OH–H2 fine structure rate coefficients for collisions with both para-H2 (j = 0) and ortho–H2 (j = 1) differ by a factor of less than three from the older rates by Offer et al. (1994), and the new hyperfine resolved rate coefficients (Kłos et al. 2020b) are found to increase the hyperfine intensities by a factor of about 1–3 in comparison to previous rates of Offer et al. (1994). The new OH–H2 rate coefficients (Kłos et al. 2017b, 2020b) are expected to be more precise than the previous ones (Offer et al. 1994), as the new datasets were obtained with the recent PES (Ma et al. 2014) that performed fairly well in comparison of theoretical calculations with scattering experiments (Schewe et al. 2015). The OD molecule is new in BASECOL, and two datasets (Dagdigian 2021a) provide hyperfine resolved structure de-excitation of OD by o/p-H2 (40 levels; T = 5–200 K); they were obtained with the same PES (Ma et al. 2014) as above.

7.14.3 OH–H

BASECOL2023 was updated with a dataset (Dagdigian 2022a) that provides hyperfine resolved collisional de-excitation rate coefficients of OH by H atoms calculated with a recoupling technique and with fine resolved structure excitation results of OH by H (Dagdigian 2022b). These calculations used the potential energy curves of Alexander et al. (2004).

7.15 O2

The O2 data (Table B.3) include collisions with He and o/p-H2, and tackle rotational and fine structure resolved processes; three recommended datasets are available. BASECOL2012 already had the dataset for the rotational fine structure resolved de-excitation of O2 by He (36 fine levels; T = 5–350 K; Lique 2010), which was calculated using the PES of Groenenboom & Struniewicz (2000). BASECOL20023 was updated with two datasets from Kalugina et al. (2012a) concerning the rotational de-excitation of O2 by o/p-H2 (7 rotational levels; T = 5–150 K).

7.16 PN

The PN data (Table B.3) include collisions with He and p-H2 and tackle the rotational process; two recommended datasets are available. BASECOL2012 already had the dataset for the rotational de-excitation of PN by He (31 levels; T = 10–300 K; Tobola et al. 2007). BASECOL20023 was updated with a dataset from Najar et al. (2017) concerning the rotational de-excitation of PN by p-H2 (40 levels; T = 10–300 K).

7.17 SH

BASECOL2012 already had the dataset for the rotational de-excitation of the fine structure levels of SH by He (Kłos et al. 2009; 60 levels; T = 5–350 K). On that dataset (Kłos et al. 2009), BASECOL2023 updated the notation for the Kronig parity labels in order for them to agree with VAMDC standards; the scientific content is not changed, but the version of the dataset has changed to v2 and is recommended.

7.18 SiO

The SiO data (Table B.3) include collisions with He and H2, and tackle the rotational and ro-vibrational processes; eight recommended datasets are available.

7.18.1 SiO-He

BASECOL2023 has been updated with two datasets: a low temperature dataset for rotational de-excitation (Dayou & Balanga 2006) among 27 rotational levels (T = 10–300 K) and a more approximate high temperature dataset for ro-vibrational de-excitation (Balança & Dayou 2017) among 246 levels (T = 250–10 000 K).

7.18.2 SiO–H2

BASECOL2023 was updated with two very rich datasets by Yang et al. (2018b) for collisions with o/p-H2: the ro-vibrational and rotational de-excitation rate coefficients for SiO ro-vibrational states (v = 1, j = 1–10) to (v′ = 0, j′ = 0–35) in collisions with ortho-H2 (j = 1) and para-H2(j = 0). The rate coefficients for rotational transition of SiO from (v′ = 1, j = 1–10) to (v′ = 1, j′<j) and among the first six rotational levels in the ground vibrational state are also included in both the para-H2 and ortho-H2 datasets. In addition, the para-H2 dataset provides the ro-vibrational de-excitation rate coefficients for SiO ro-vibrational states (v =1, j = 1–10) to (v′ = 0, j′ = 0–34) when para-H2 is excited from j(H2) = 0 to j(H2) = 2.

In addition, BASECOL2023 was updated with four datasets (Balança et al. 2018) for the rotational de-excitation of SiO with o/p-H2: two low temperature datasets (21 levels; T = 5–300 K) calculated with the CC method, and two high temperature datasets (30 levels; T = 5–1000 K) obtained with the more approximate CS method (the sets are identified, respectively, as CC and CS in Table B.3). The above CC and CS SiO–H2 datasets are recommended as they could be used to test the influence of different datasets on the radiative transfer results. The user should prefer the CC results over the CS or the infinite order sudden (IOS) approximation results in the relevant temperature range and contact the authors if any doubt. However, the older datasets (Dayou & Balança 2006; Turner et al. 1992) have been set to non-recommended.

7.19 SiS

The SiS data (Table B.3) include collisions with He and H2 and tackle the rotational and ro-vibrational processes; four recommended datasets are available. BASECOL2012 already included a dataset (Vincent et al. 2007) for the rotational de-excitation of SiS by He (26 levels; T = 10–200 K), two datasets (Kłos et al. 2008) for the rotational de-excitation of SiS by o/p-H2 (41 levels; T = 5–300 K), and one dataset (Tobola et al. 2008) for the ro-vibrational de-excitation of SiS by He (505 levels corresponding to vibration up to v = 4 and to rotation up to j = 100 with T = 100–1500 K).

7.20 SO

The SO data (Table B.3) include collisions with He and H2 and tackle the rotational fine structure and ro-vibrational fine structure processes. Six recommended datasets are available.

7.20.1 SO–He

BASECOL2012 already included two datasets for the rotational fine structure de-excitation of SO by He: one dataset (Lique et al. 2005) for 31 fine levels (T = 5–50 K) and another one (Lique et al. 2006a) for 91 fine levels (T = 60–300 K). It also included a dataset (Lique et al. 2006c) for the ro-vibrational fine structure de-excitation of SO by He (236 levels; T = 300–800 K).

7.20.2 SO–H2

Recently, new extensive calculations have been performed for the ro-vibrational fine resolved de-excitation of SO by o/p-H2 (Price et al. 2021), where a new 6D PES by Yang et al. (2020) was used. BASECOL2023 has been updated with the corresponding two datasets (Price et al. 2021) that span 273 ro-vibrational transitions up to v = 2 for temperatures between 10 K and 3000 K. BASECOL2012 already included the smaller dataset of Lique et al. (2007) for the rotational fine structure de-excitation of SO by p-H2 (31 levels; T = 5–50 K), which already superseded an older dataset from Green (1994) as the 1994 calculations used a CS-H2 PES.

8 Triatomic molecules with heavy partners

BASECOL2023 contains 31 triatomic species (Table B.4) aside from the para-ortho symmetries.

8.1 AlCN, AINC

One recommended set is available for AlCN and two for AlNC. BASECOL2023 was updated with two datasets (Hernández Vera et al. 2013) concerning the de-excitation by He among the 30 rotational levels of AlCN and of AlNC in the 5 K to 100 K temperature range. A dataset for the rotational de-excitation of AlNC by p-H2 (Urzúa-Leiva & Denis-Alpizar 2020) where H2 is treated as a spherical atom was also added (27 levels; T = 5–105 K).

8.2 C3

Four recommended datasets are available for the C3 molecule. BASECOL2012 included the dataset (Ben Abdallah et al. 2008) for the de-excitation among six rotational levels of C3 by impact with He (T = 5–15 K). BASECOL2023 was enriched with three additional datasets: a dataset (Stoecklin et al. 2015) for the ro-vibrational excitation of C3 by He (23 levels; T = 10–155 K) and two datasets (Santander et al. 2022) for the rotational de-excitation of C3 by o/p-H2 (11 levels; T = 5–50 K).

8.3 C2H, C2D, 13CCH, C13CH

Five recommended datasets are available for the C2H(X2Σ+) molecule: four datasets for C2D(X2Σ+), one for 13CCH(X2Σ+), and one for C13CH(X2Σ+).

8.3.1 C2H–He

BASECOL2023 has been upgraded with a new version of the dataset (Spielfiedel et al. 2013; version 2, 46 levels; T = 5– 100 K) for the de-excitation of the hyperfine levels of C2H by He, this dataset replaces the previous dataset (version 1, 34 levels; T = 5–100 K; Spielfiedel et al. 2012) which had flaws in the calculations and is not recommended.

8.3.2 C2H–H2

This system has been updated with a series of datasets of increasing reliability. BASECOL2023 had been updated with a dataset (Dumouchel et al. 2017) for the de-excitation of the first 17 fine levels of C2H by p-H2, and the corresponding dataset (Dumouchel et al. 2017) for the de-excitation of the first 34 hyperfine levels of C2H by p-H2 (T = 2–80 K). These datasets were obtained with a 2D PES (Najar et al. 2014) where H2 is taken as spherical, and where the PES is averaged over H2 orientations. Those datasets are now labelled as non-recommended as the PES is crude compared to the calculations of Pirlot Jankowiak et al. (2023b).

BASECOL2023 had also been updated with two datasets (Dagdigian 2018a) for the de-excitation from the first 30 hyperfine levels of C2H by o/p-H2 (T = 10–300 K); they were obtained with a newly calculated 4D PES (Dagdigian 2018b). Pirlot Jankowiak et al. (2023b) found an error in those calculations and re-did the dynamical calculations with the same 4D PES (Dagdigian 2018b). BASECOL keeps a trace of the data, and therefore the datasets of Dagdigian (2018a) are kept, but they are labelled as non-recommended. Keeping those datasets of Dagdigian (2018b) is very important, as they were publicly available on both the BASECOL and the LAMDA databases for a certain period of time.

BASECOL2023 was updated with the two recent datasets (Pirlot Jankowiak et al. 2023b) for the de-excitation of 41 fine rotational levels of C2H by o/p-H2 (T = 5–500 K) and the two corresponding datasets (Pirlot Jankowiak et al. 2023b) for the de-excitation of the first 38 hyperfine levels of C2H by o/p-H2 (T = 5–100K). Those datasets were obtained with the 4D PES of Dagdigian (2018b). The dynamical calculations with p-H2 include the first two rotational levels of p-H2, but the state-to-state rate coefficients concern the j(p-H2) 0–0 transition only.

8.3.3 C2D–P-H2

BASECOL2023 had been updated with two datasets (Dumouchel et al. 2017) for the de-excitation from the first 49 hyperfine levels and the first 17 fine levels of C2D by p-H2 have been added (T = 2–80 K); these datasets were obtained with the 2D PES of Najar et al. (2014) averaged over H2 orientations and shifted to take into account the D isotope. Those datasets have been superseded by the datasets of Pirlot Jankowiak et al. (2023b), and they are labelled as non-recommended.

BASECOL2023 had been updated with two datasets (Pirlot Jankowiak et al. 2023b) for the state-to-state de-excitation from the 31 fine structure levels of C2D with o/p-H2 (T = 5–200 K), and the corresponding two datasets (Pirlot Jankowiak et al. 2023b) for the state-to-state de-excitation from the first 55 hyperfine levels of C2D by o/p-H2 (T = 5–100 K). The dynamical calculations with p-H2 include the first two rotational levels of p-H2, but the state-to-state rate coefficients concern the j(p-H2) 0–0 transition only.

8.3.4 13CCH, C13CH with P-H2

BASECOL2023 has been updated with two datasets (Pirlot Jankowiak et al. 2023a) for the hyperfine and fine resolved rotational de-excitation of C13CH and 13CCH by p-H2. Both datasets involve transitions among 98 hyperfine levels for temperatures between 5 K and 100 K. The hyperfine couplings include a first coupling with the 13C nuclear spin leading to the F1 quantum number and then a coupling to the hydrogen nuclear spin leading to the F quantum number.

8.4 C2H−

Two recommended datasets are available for the C2H− molecule. BASECOL2023 was updated with two datasets for the rotational de-excitation of C2H- by He; one dataset (Gianturco et al. 2019) involves nine rotational levels (T = 5–100 K), and the other dataset (Dumouchel et al. 2012) involves 13 rotational levels (T = 5–100 K). Both datasets were calculated with the same PES (Dumouchel et al. 2012); the cross-sections were obtained over the same range of energies up to 1000 cm−1 with the close coupling method; therefore, the rate coefficients should be equivalent, as shown in Fig. C.3.

8.5 C2N−

One recommended dataset is available for the open shell C2N− (X3Σ−) molecule. BASECOL2023 was updated with a dataset (Franz et al. 2020) for the de-excitation among rotational levels of C2N− in collision with He (16 levels; T = 5–100K). In that calculation, the electronic structure of C2N− has been ignored, and the energy levels are labelled with the spin free quantum number N; they also calculated a new PES for the C2N−-He system.

8.6 C2O

One recommended dataset is available for the open shell C2O(X3Σ−) molecule. BASECOL2023 was upgraded with a dataset (Khadri et al. 2022b) concerning the de-excitation of C2O in collision with He (31 levels; T = 2–80 K); this dataset was obtained with a newly developed PES (Khadri et al. 2022b). This is part of a series of calculations that explore the excitation of long carbon chains (see below).

8.7 CH2

Four recommended datasets are available for the asymmetric open shell CH2 (X3B1) molecule.

BASECOL2023 was upgraded with four new datasets (Dagdigian 2021b) for the CH2 molecule in its para and ortho symmetries: datasets for the de-excitation from the first 69 hyper-fine levels of o-CH2 by o/p-H2 and from the first 27 rotational levels of p-CH2 by o/p-H2 were added for temperatures between 5 K and 300 K. Those four datasets were obtained with a newly calculated PES (Dagdigian 2021c), and the splittings due to the electron spin were treated using a recoupling method. For o-CH2 the splittings due to the nuclear spin were treated with the MJ randomisation approximation (Alexander & Dagdigian 1985).

8.8 CO2

One recommended dataset is available for the CO2 molecule. BASECOL2023 was upgraded with a collisional dataset (Godard Palluet et al. 2022) for the rotational de-excitation of CO2 by He (21 levels; T = 4–300 K); this dataset was calculated with a newly developed PES (Godard Palluet et al. 2022).

8.9 HCN

Six recommended datasets are available for the HCN molecule.

8.9.1 HCN–He

BASECOL2012 already contained the dataset for the excitation of the 26 rotational levels of HCN by He (Dumouchel et al. 2010; Sarrasin et al. 2010). This dataset uses the sophisticated PES of Toczyłowski et al. (2001) and therefore supersedes the calculations by Green & Thaddeus (1974). When hyperfine resolved lines are observed, the dataset of Monteiro & Stutzki (1986) could be used in the absence of other data, though it is not reliable because of the poor PES used in the dynamical calculations. This dataset is currently indicated as non-recommended, and additional calculations of hyperfine rate coefficients should be performed. As an alternative, the rotational rate coefficients of Dumouchel et al. (2010); Sarrasin et al. (2010) could be used to produce hyperfine levels transitions using an IOS approach (Corey & McCourt 1983).

8.9.2 HCN–H2

The excitation of HCN by para and ortho-H2 has led to the two datasets (Hernández Vera et al. 2017) of BASECOL2023, that include the excitation of 26 rotational levels of HCN up to 500 K, with calculations based on the PES of Denis-Alpizar et al. (2013). Part of this work is an extension of the work of Hernández Vera et al. (2014), where the excitation of 13 levels by para H2 below 100 K was calculated, and the data are identical in the overlapping region. The latter dataset (Hernández Vera et al. 2014) is kept in BASECOL2023, as one objective of BASECOL is to curate data published in journals.

Using those highly accurate rate coefficients and an IOS recoupling method, Goicoechea et al. (2022) calculated the hyperfine resolved rate coefficients for HCN in collision with o/p-H2, the two corresponding datasets (34 levels; T = 5–500 K; Goicoechea et al. 2022) are in BASECOL2023. Those datasets supersede the hyperfine HCN-p-H2 dataset by Ben Abdallah et al. (2012) calculated with a simpler PES averaged over three orientations of H2. It was mentioned in Hernández Vera et al. (2014) that the HCN-p-H2 calculations of Ben Abdallah et al. (2012) led to significant inaccuracies, in particular at low temperatures. Therefore, the dataset of Ben Abdallah et al. (2012) is labelled as non-recommended.

Finally, for cometary applications, BASECOL2023 was updated with a dataset (Dubernet & Quintas-Sánchez 2019) with thermalised rate coefficients for the de-excitation of HCN (8 levels; T = 5–150 K) by p-H2O. The calculations use a new 5D PES (Quintas-Sánchez & Dubernet 2017) and the CS method, where the basis sets are not fully converged (about 20%). The thermalised rate coefficients are obtained from the state-to-state rate coefficients summing over the final states of para-H2O and averaging over the initial rotational states of para-H2O.

8.10 HNC

Five recommended datasets are available for the HNC molecule for collisions with He and o/p-H2. BASECOL2012 already included the dataset (Dumouchel et al. 2010; Sarrasin et al. 2010) for the excitation among the 26 rotational levels of HNC by He calculated with the new PES of Sarrasin et al. (2010; T = 5–500 K), and two datasets (Dumouchel et al. 2010) for the rotational de-excitation among eleven rotational levels of HNC by o/p-H2 (T = 5–100 K). The p-H2 dataset included the excitation between the ground level and the first excited state of p-H2, as well as de-excitation of HCN rotational levels for j = 2 of p-H2. The o-H2 dataset was calculated with an extended basis for H2(j = 1, 3).

BASECOL2023 has been updated with two datasets (Hernández Vera et al. 2017) for the de-excitation of HNC by p-H2(j = 0) and o-H2(j = 1) (26 levels; T = 5–500 K). The p-H2 dataset was calculated with an extended basis set for p-H2(j = 0, 2), but the o-H2 dataset was calculated with o-H2 (j = 1) only. The new datasets (Hernández Vera et al. 2017) are identical or similar for the 11 lowest transitions and for temperatures below 100K to the previous datasets of Dumouchel et al. (2010) when H2 stays, respectively, in its lowest level, j = 0 or j = 1. The datasets of Dumouchel et al. (2010) are recommended as the quality of the data is identical to those of Hernández Vera et al. (2017) for collision with both p-H2 and o-H2; in addition, the dataset of Dumouchel et al. (2010) provides information on the behaviour of rate coefficients with j(H2) = 2.

8.11 HCO+, DCO+, HC17O+

Three recommended datasets are available for HCO+: one for DCO+ and one for HC17O+. BASECOL2023 was upgraded with a dataset (Tonolo et al. 2021) for the de-excitation of six rotational levels of HCO+ in collision with He (T = 5–100K) calculated with their new PES (Tonolo et al. 2021) and with two datasets (Denis-Alpizar et al. 2020) for the rotational de-excitation of HCO+ by o/p-H2 (22 levels; T = 10–200K), calculated with their new 4D PES (Denis-Alpizar et al. 2020). The previous dataset for the de-excitation of HCO+ by p-H2 (j=0) from Flower (1999b), which used an old PES (Monteiro 1985), is now outdated because of the quality of the PES, and it is indicated as non-recommended.

A new dataset (Denis-Alpizar et al. 2020) was added for the rotational de-excitation of DCO+ in collision with p-H2 (22 levels; T = 10–200K) calculated with the same 4D PES (Denis-Alpizar et al. 2020) as HCO+–H2. BASECOL2012 included a low-quality dataset (Pagani et al. 2012) for the hyperfine structure resolved de-excitation of DCO+ by p-H2 obtained with an IOS recoupling technique using the HCO+–p-H2 rotational rate coefficients of Flower (1999b), the latter being now superseded. Nevertheless, the dataset of Pagani et al. (2012) is left as recommended as it is the only available dataset. However, we would recommend using the newly calculated rotational dataset of DCO+−p-H2 (Denis-Alpizar et al. 2020) to calculate new hyperfine rate coefficients for this system. Finally, we have added a dataset (Tonolo et al. 2022) for the de-excitation among the 33 first hyperfine levels of HC17O+ with p-H2; in these calculations, the H2 projectile has been treated as a spherical body and an average of the potential based on five orientations of H2 has been employed for the scattering calculations.

8.12 HCO

Two recommended datasets are available for the HCO asymmetric open shell molecule. BASECOL2023 was upgraded with two datasets (Dagdigian 2020b) for the de-excitation among hyperfine resolved rotational levels of HCO by o/p-H2 (86 levels; T = 5–200 K). Those rate coefficients were obtained with a new PES (Dagdigian 2020d), the splittings due to the electron spin was treated using a recoupling method, while the splittings due to the nuclear spin was treated with the MJ randomisation approximation (Alexander & Dagdigian 1985).

8.13 HCP

Two recommended datasets are available for the HCP molecule. BASECOL2012 already had a dataset (Hammami et al. 2008b) for the rotational de-excitation of HCP by He (16 levels; T = 20– 200 K) and a dataset (Hammami et al. 2008c) for the rotational de-excitation of HCP by p-H2 (11 levels; T = 10–70 K). In both systems, a new PES was calculated; for the HCP–p-H2 system, the H2 projectile was treated as a spherical body and an average of the potential based on five orientations of H2 was employed for the scattering calculations.

8.14 HCS+

Two recommended datasets are available for the HCS+ molecule. BASECOL2023 was updated with a dataset (Dubernet et al. 2015) for the rotational de-excitation of HCS+ by He (20 levels; T = 5–100 K) calculated with anew PES (Dubernet et al. 2015). This dataset supersedes the dataset of Monteiro (1984) because of better quality of the PES and of the dynamical calculations, the dataset of Monteiro (1984) is indicated as non-recommended.

A new dataset (Denis-Alpizar et al. 2022) for the rotational de-excitation of HCS+ by p-H2 has been added; this dataset has been obtained with a new PES (Quintas-Sánchez et al. 2021). The authors mention that this dataset can be used for collisions with o-H2 to a good approximation.

8.15 H2O

Twenty-two recommended datasets are currently available for the H2O molecule.

8.15.1 H2O–He

BASECOL2023 was updated with two datasets (Yang et al. 2013) for the de-excitation of rotational levels of o/p-H2O by He (10 levels; T = 2–3000 K); these calculations have used the PES from Patkowski et al. (2002). BASECOL2012 already had the two datasets (45 levels; T = 20–2000 K) from Green et al. (1993) that had been calculated with the PES of Maluendes et al. (1992). Those datasets are still marked as recommended as they span more transitions, and the agreement between both sets are reasonably good, see Fig. C.4. However, at low temperatures, the data of Yang et al. (2013) show significant differences with the previous rates.

8.15.2 H2O with o/p-H2 and thermalised H2

There are three types of calculation for the rotational deexcitation of H2O with H2: highly accurate quantum calculations (mostly CC calculations; Daniel et al. 2011, 2010; Dubernet et al. 2009), quasi-classical calculations (QCT; Faure et al. 2007a), and more approximate quantum CS calculations (Żóltowski et al. 2021) that provide rate coefficients among twice the number of rotational levels than the two other sets of calculations.

BASECOL2012 contained the four state-to-state rate coefficients datasets (Daniel et al. 2011, 2010; Dubernet et al. 2009) for the rotational de-excitation of o/p-H2O by o/p-H2(j) (45 levels; T = 5–1500 K) where the transitions among H2 levels have been considered up to j(H2) = 4 for some water transitions; those datasets have been obtained with a 5D average of the 9D PES of Valiron et al. (2008) and quantum calculations (mostly close coupling) for the dynamics of the nuclei. Daniel et al. (2011) completed calculations of respectively Dubernet et al. (2009) and Daniel et al. (2010). A package is distributed in the ‘tools’ section of the BASECOL website in order to calculate effective and thermalised rate coefficients. Those results superseded the four datasets (5 levels; T = 20–140 K) of Phillips et al. (1996) calculated with the PES of Phillips et al. (1994), which are now marked as non-recommended.

BASECOL2012 contained four datasets (Faure et al. 2007a) calculated with a 5D average of the 9D PES of Valiron et al. (2008) and with quasi-classical trajectories (45 levels; T = 20– 2000 K). Though those data have been obtained with a less precise method than the results of Daniel et al. (2011, 2010); Dubernet et al. (2009), and though they might show differences of as much as a factor of three, they are still marked as recommended as an alternative choice for users.

BASECOL2023 was updated with two datasets (Żóltowski et al. 2021) for the rotational de-excitation of o/p-H2O by p-H2 (97 levels; T = 10–2000 K). The authors used the 5D average of the 9D PES of Valiron et al. (2008), but this potential was further approximated using the adiabatic hinder rotor approximation proposed by Scribano et al. (2012), reducing its dimensionality to 3D, where the H2 molecule is treated as a pseudo-atom. The authors indicate that the precision of the rate coefficients can be between a factor of two and three compared to quantum close coupling calculations using a full 5D PES. The datasets are nevertheless marked recommended, as they provide a very large extension in the number of transitions. BASECOL2012 contained two datasets (Faure et al. 2007a) calculated with the 9D PES of Valiron et al. (2008) for the ro-vibrational de-excitation of o/p-H2O with fully thermalised H2 (411 levels; T = 200–5000 K).

8.15.3 H2O–H

BASECOL2023 was updated with two datasets (Daniel et al. 2015) for the rotational de-excitation of o/p-H2O by H (45 levels; T = 5–1500 K). These datasets were obtained with the PES of Dagdigian & Alexander (2013).

8.15.4 H2O–H2O

BASECOL2023 has been updated with four datasets for the rotational de-excitation of o/p-H2O by thermalised H2O; those datasets are intended for cometary and planetary atmospheres applications. Two datasets (Boursier et al. 2020) for transitions among 59 o/p-H2O levels (T = 100–800 K) have been obtained with a crude PES and with semi-classical calculations; two other datasets (Mandal & Babikov 2023a) for transitions among 21/22 o/p-H2O levels (T = 5–1000 K) were obtained with the MQCT method (Mandal & Babikov 2023b; Mandal et al. 2022), a truncated expansion of the PES of Jankowski & Szalewicz (2005) and extrapolations of cross-sections at low and high collision energy. All of these datasets were obtained using approximate scattering methods that involve the symmetrisation of cross-sections computed for excitation and quenching to ensure that the final data satisfy the principle of detailed balance, as explained in detail in the references cited (Boursier et al. 2020; Mandal & Babikov 2023a).

8.16 D2O, HDO

Two recommended datasets are currently available for the D2O molecule, and three are available for the HDO molecule. BASECOL2023 was updated with two datasets (Faure et al. 2012) for the rotational de-excitation of o/p-D2O by p-H2 (6 levels; T = 5–100 K); these datasets were obtained with the PES of Valiron et al. (2008) and with quantum calculations for the dynamics of the nuclei.

BASECOL2012 already included a dataset (Green 1989) for the rotational de-excitation of HDO by He (34 levels; T = 50–500 K). BASECOL2023 has been updated with two datasets (Faure et al. 2012); one dataset provides thermalised rotational de-excitation rate coefficients of HDO by p-H2 (30 levels; T = 5–300 K) and the other includes rotational de-excitation rate coefficients of HDO by o-H2 (j = 1). These datasets were obtained with the PES of Valiron et al. (2008) and with quantum calculations for the dynamics of the nuclei.

8.17 H2S

Four recommended datasets are available for the closed-shell asymmetric H2S molecule. BASECOL2023 was updated with four datasets (Dagdigian 2020a) for the rotational de-excitation of o/p-H2S by o/p-H2 (19 levels; T = 5–500 K). These datasets were calculated with a new 4D PES (Dagdigian 2020c).

8.18 MgCN, MgNC

Two recommended datasets are available for MgCN, and there are two for MgNC. BASECOL2023 was updated with two datasets (Hernández Vera et al. 2013) concerning the rotational de-excitation by He among the 36 rotational levels of MgCN and of MgNC (T = 5–100 K) and with two datasets (Hernández Vera et al. 2013) for the de-excitation among the fine resolved structures of MgCN and MgNC (T = 5–100 K). The de-excitation among fine levels uses a recoupling technique based on the IOS approximation (Corey & McCourt 1983).

8.19 NH2

Four recommended datasets are available for the asymmetric open shell NH2 (X2B1) molecule.

The NH2 (X2 B1) molecule presents a fine and hyper-fine structure, but presently no collisional studies including either the electronic or the nuclear spins have been performed. BASECOL2023 was updated with four datasets (Bouhafs et al. 2017a) for the de-excitation among 15 spin free rotational levels of p-NH2 and o-NH by o-/p-H2 (T = 10–150 K); these datasets were obtained with a 4D PES (Bouhafs et al. 2017a) constructed from the 9D global PES of the ground electronic state of NH4 (Li & Guo 2014).

8.20 N2H+

Four recommended datasets are available for the N2H+ molecule. BASECOL2012 already included two datasets (Daniel et al. 2005) calculated with a new PES (Daniel et al. 2004) for the de-excitation among seven rotational and among 55 hyperfine levels of N2H+ by He. The dataset of Green (1975) was superseded and is labelled as non-recommended.

BASECOL2023 was updated with a dataset (Balança et al. 2020) for the de-excitation among 26 rotational levels of N2H+ by p-H2 (T = 5–500 K). The data were obtained with the adiabatic hindered rotor (AHR) approach (Li et al. 2010; Zeng et al. 2011), which reduced the 4D PES of Spielfiedel et al. (2015) to a 2D PES, and thus did not take into account the structure of the H2 projectile. In addition, BASECOL2023 was updated with a dataset (Lique et al. 2015) for the de-excitation among 64 hyperfine levels of N2H+ by p-H2. This dataset was obtained with the same AHR approach, the same PES (Spielfiedel et al. 2015), and with a recoupling technique (Daniel et al. 2004).

8.21 OCS

Three recommended datasets are available for the OCS molecule. New work is certainly needed for this molecule. BASECOL2012 already included a dataset (Green & Chapman 1978) for the rotational de-excitation of OCS by p-H2 (13 levels; T = 10–100 K), and a dataset (Flower 2001b) for the rotational de-excitation of OCS by He (27 levels; T = 10–150 K). The dataset with p-H2 was obtained with a very crude PES and the CS method. BASECOL2023 was updated with a dataset (Chefai et al. 2018) for the de-excitation of OCS by Ar, for which a new PES was calculated (Chefai et al. 2018).

8.22 o-SiC2

One recommended dataset is available for the o-SiC2 molecule. BASECOL2012 already included a dataset (Chandra & Kegel 2000) for the rotational de-excitation of o-SiC2 by He (40 levels; T = 25–125 K). The authors used an infinite order sudden approximation method, extended the work of Palma & Green (1987), and claimed that their results applied to the H2 projectile. We re-did the calculations, and it is clear that their results correspond to a collision with He.

8.23 SO2

Three recommended datasets are available for the SO2 molecule. BASECOL2012 already included a dataset (Green 1995) for the rotational de-excitation of SO2 by He (50 levels; T = 25– 125 K) with the PES of Palma (1987) and an IOS method. BASECOL2012 included two datasets (Cernicharo et al. 2011) for the de-excitation of SO2 by o/p-H2 (31 levels; T = 5–30K). These datasets were obtained with a 5D PES from Spielfiedel et al. (2009) and with the close coupling method.

9 Molecules with more than three atoms with heavy partners

The general table (Table B.5) presents collisional datasets for 26 molecules with more than three atoms.

9.1 C3H2

Two recommended datasets are available for the C3H2 molecule. BASECOL2012 already included a dataset (Chandra & Kegel 2000) for the rotational de-excitation of o/p-C3H2 by He (47/48 levels; T = 30–120 K). The authors used the IOS method, extended the work of Green et al. (1987), and claimed that their excitation rate coefficients applied to the H2 projectile. We redid the calculations and it is clear that their results correspond to a collision with He. The current datasets provide the de-excitation rate coefficients obtained by detailed balance using the JPL database (Pearson et al. 2010) spectroscopic data. It should be noted that more precise datasets were calculated by Avery & Green (1989), but for fewer levels. They provided CS rate coefficients among the 16 lowest ortho levels and the 17 lowest para levels for three temperatures (T = 10, 20, 30 K); they used the same PES (Green et al. 1987). The latter calculation is not in BASECOL.

9.2 C3O, C3S

One recommended dataset is available for C3O and one for C3S. BASECOL2023 was updated with a dataset (Bop et al. 2022b) for the rotational de-excitation of C3O by He (31 levels; T = 5–150 K) calculated with the PES of Khadri & Hammami (2019), and a dataset (Sahnoun et al. 2020) for the rotational de-excitation of C3S by He (11 levels; T = 2–25 K); in the latter calculation the authors calculated a new PES.

9.3 C4

One recommended dataset is available for the molecule. BASECOL2012 already included a dataset (Lique et al. 2010a) for the fine structure resolved rotational de-excitation of C4 by He (30 levels; T = 5–50 K). The authors calculated a new PES.

9.4 C4H−

Two recommended datasets are available for the C4H− molecular ion. BASECOL2023 was updated with two datasets (Balança et al. 2021) for the rotational de-excitation of C4H− by o/p-H2 (30 levels; T = 5–100 K). A new PES was calculated by the authors.

9.5 C5, C5O, C5S

One recommended dataset is available for C5, one is available for C5O, and one is available for C5S. BASECOL2023 was updated with a dataset (Chefai et al. 2021) for the rotational de-excitation of C5 by He (15 levels; T = 5–300 K) and a dataset (Khadri et al. 2020) for the rotational de-excitation of C5S by He (51 levels; T = 2–100 K). In both cases the respective authors calculated a new PES. In addition, it has been updated with a dataset (Bop et al. 2022b) for the rotational de-excitation of C5O by He (31 levels; T = 5–150 K). These calculations were performed with the PES of Khadri et al. (2022a).

9.6 C5H+

One recommended dataset is available for the C5H+ molecular ion. BASECOL2023 has been updated with a dataset (Khadri et al. 2023) for the rotational de-excitation of C5H+ by He (16 levels; T = 5–100 K). The authors calculated a new 2D PES. This calculation follows the recent discovery of this new molecule in TMC-1 (Cernicharo et al. 2022).

9.7 C6H−, C6H

Two recommended datasets are available for C6H (2Π) and three for C6H−. BASECOL2023 was updated with two datasets (Walker et al. 2018): one for the fine resolved rotational de-excitation of by He (122 levels; T = 5–100 K) and one for the hyperfine resolved de-excitation for the same system (52 levels; T = 5–100 K). The authors calculated a new PES.

Three new datasets (Walker et al. 2017) for the excitation of the close-shell anion C6H− were added: one dataset for the rotational de-excitation of C6H− by He (11 levels; T = 5–100 K) and two datasets for the rotational de-excitation of C6H− by o/p-H2 (31 levels; T = 5–100 K). The three datasets were obtained with a new PES (Walker et al. 2016).

9.8 CH3CN, CH3NC

Two recommended datasets are available for CH3CN and two are available for CH3NC. BASECOL2023 was updated with four datasets (Ben Khalifa et al. 2023) for the rotational de-excitation of o/p-CH3CN (52/75 levels; T = 7–100 K) and of o/p-CH3NC (66/63 levels; T = 7–100 K) by He. These collisional datasets were calculated with the PES of Ben Khalifa et al. (2022).

9.9 CH3OH

Fourteen recommended datasets are available for CH3OH; they handle rotational processes for three torsional states and for ro-torsional processes. The datasets existed in BASECOL2012, but they were very recently imported to BASECOL2023 as we needed to take decisions about the labelling of the energy levels.

The current BASECOL labelling of levels is J, K (=Ka), υt the torsional quantum number, and the ro-torsional symmetry of the wave function (A or E). In addition, for A states the pseudoparity is indicated by a + or − symbol; this pseudo-parity comes from the two possible linear combinations of basis set functions as explained in Herbst et al. (1984) and Hougen et al. (1994). Therefore, the VAMDC rovibSym label is used as a ro-torsional symmetry label and follows the convention A+, A−, E1 (equivalent to “E with positive K-sign”) and E2 (equivalent to “E with negative K-sign”) with the symmetric quantum numbers J and K (>0). CH3OH is currently identified by the stcs VAMDC case (see Table A.1), as no other case can fit this description.

Those notations are implicitly used in the traditional output of the JPL (Pearson et al. 2010) database, and both in the traditional and the VAMDC access of the HITRAN database (Gordon et al. 2022). It should be noted that the JPL quantum numbers are incomplete. The rovibSym label is omitted, and the pseudoparity quantum number is included for the A-symmetry states only. By deduction, the levels without pseudo-parity belong to the E-symmetry, and JPL uses the K-signed notation.

It is possible to use the usual labelling of the C3υ symmetry group, that is the asymmetric rotational quantum numbers (J, Ka (=K), Kc), the υt quantum number, and the ro-torsional A or E symmetry. An example of these notations is provided in the CDMS (Müller et al. 2005) database; these notations imply that their VAMDC output uses an asymmetric top closed shell (asymcs) case.

Hougen et al. (1994) explained how to transform notations from one label to the other. In addition, the supplementary material of Xu et al. (2008) identifies the energy levels with notations that allow to find the two ways of labelling. For A-symmetry the states are identified with J, Ka = K, Kc, υt and the pseudo-parity; for the E-symmetry, the states are identified with J, K-signed, and Kc, υt.

9.9.1 CH3OH-He

Two datasets (Rabli & Flower 2011) are available for the rotorsional de-excitation of A-CH3OH and E-CH3OH by He (150 levels; T = 10–100 K). The authors used the PES of Pottage et al. (2002). Six datasets (Rabli & Flower 2010b) are available for the rotational de-excitation of A/E-CH3OH by He, with A/E-CH3OH in respectively the ground, the υt = 1 and the υt = 2 torsional states (256 levels; T = 10–200 K); the authors used the PES of Pottage et al. (2002). It should be noted that those calculations were carried out with a maximum value of j = 15, which means that there are missing higher j rotational levels for energy levels lying above 200 cm−1.

9.9.2 CH3OH-p-H2

Six datasets (Rabli & Flower 2010a) are available for the rotational de-excitation of A/E-CH3OH by p-H2, with A/E-CH3OH in the ground, the υt = 1, and the υt = 2 torsional states, respectively (256 levels; T = 10–200 K); the authors used the PES of Pottage et al. (2004). Again, it should be noted that those calculations are carried out with a maximum value of j= 15, which means that there are missing higher j rotational levels for energy levels lying above 200 cm−1.

9.10 CNCN

One recommended dataset is available for CNCN. BASECOL2023 was updated with a dataset (Ndaw et al. 2021) for the rotational de-excitation of CNCN by He (30 levels; T = 5–150 K); the authors calculated a new PES.

9.11 H2CO

Four recommended datasets are available for the H2CO molecule. BASECOL2012 already included two datasets (Green 1991) for the rotational de-excitation of o/p-H2CO by He (40/41 levels; T = 10–300 K) that used the PES of Garrison & Lester (1975) and two datasets (Troscompt et al. 2009) for the rotational de-excitation of o-H2CO by o/p-H2 (10 levels; T = 5–100 K, where the authors calculated a new PES.

9.12 H3O+

Four recommended datasets are available for the H3O+ molecular ion. BASECOL2023 has been updated with four datasets (Demes et al. 2022) for the rotational de-excitation of the lowest 11 rotation-inversion levels of o-H3O+ with o/p-H2 and of the 21 lowest rotation-inversion levels of p-H3O+ with o/p-H2, for temperatures between 10 K and 300 K. The collisional datasets with p-H2 include calculations described in Demes et al. (2021, 2022), and all four datasets were calculated with the PES of Demes et al. (2020).

9.13 HC3N

Seven recommended datasets are available for the HC3N molecule. BASECOL2012 already included a dataset (Wernli et al. 2007a) for the rotational de-excitation of HC3N by He (11 levels; T = 10–40 K). This dataset is considered to supersede the dataset (21 levels; T = 10–80 K) of Green & Chapman (1978) as the authors (Green & Chapman 1978) used a Gordon-Kim PES (Gordon & Kim 1972) and the dynamics of the collision is treated with the quasi-classical trajectory approach. Therefore, the dataset of Green & Chapman (1978) is marked as non-recommended.

BASECOL2012 included a dataset (Wernli et al. 2007a) for the rotational de-excitation of HC3N by p-H2 (j = 0) (51 levels; T = 10–100 K). This dataset suffered from errors in the calculations, and the authors (Wernli et al. 2007b) indicated that the uncertainties on rate coefficients might be around 20%. This dataset is now indicated as non-recommended, as new calculations are available.

BASECOL2023 was updated with three datasets (Faure et al. 2016) for the rotational de-excitation of HC3N by p-H2 and o-H2 (38 levels; T = 10–300 K). One dataset presents the state-to-state rate coefficients of HC3N by p-H2 in its ground rotational state j = 0; a second dataset presents the thermalised rate coefficients of HC3N by p-H2; the third dataset corresponds to the state-to-state rate coefficients of HC3N by o-H2 (j = 1) that can be used as thermalised rate coefficients. The calculations were not performed for j(H2) larger than 1; thus, assumptions were performed in order to obtain the thermalised rate coefficients (see Faure et al. 2016 for the methodology used for the thermalisation). It should be noted that close coupling calculations were used below j(HC3N) = 30. For HC3N levels between j(HC3N) = 31 and 37, only QCT rate coefficients for para-H2(j = 0) were available, and this set was employed directly for both para-H2 and ortho-H2 (no thermal averaging).

In addition, BASECOL2023 was updated with three datasets (Faure et al. 2016) for the de-excitation among hyper-fine resolved rotational levels of HC3N by p-H2 and o-H2 (61 levels; T = 10–100K). Those datasets were obtained from the above-mentioned three rotational rate coefficient datasets using the scaled-infinite-order-sudden-limit method (Neufeld & Green 1994; Lanza & Lique 2014), which was checked against recoupling calculations.

9.14 HNCCC, HCCNC

Two recommended datasets are available for the HNCCC molecule, and two are available for HCCNC. BASECOL2023 was updated with two datasets (Bop et al. 2021) for the rotational de-excitation of HNCCC by o/p-H2 (30 levels; T = 5–80 K) and with two datasets (Bop et al. 2021) for the rotational de-excitation of HCCNC by o/p-H2 (30 levels; T = 5–80 K. The datasets were obtained with a new PES (Bop et al. 2019a).

9.15 HMgNC

One recommended dataset is available for the HMgNC molecule. BASECOL2023 was updated with a dataset (Amor et al. 2021) for the rotational de-excitation of HMgNC by He (14 levels; T = 5–200 K); the authors calculated a new PES.

9.16 HOCO+

One recommended dataset is available for the HOCO+ molecule. BASECOL2012 already included a dataset (Hammami et al. 2007) for the rotational de-excitation of HOCO+ by He (25 levels; T = 10–30K); the dataset was calculated with the PES of Hammami et al. (2004).

9.17 NCCNH+

One recommended dataset is available for the NCCNH+ molecule. BASECOL2023 was updated with a dataset (Bop et al. 2018) for the rotational de-excitation of NCCNH+ by He (11 levels; T = 5–100 K); the authors calculated a new PES.

9.18 NH3

Sixteen recommended datasets are available for the NH3 molecule.

9.18.1 NH3-He

BASECOL 2012 already included two datasets (Machin & Roueff 2005) for the rotational de-excitation of o/p-NH3by He (22/16 levels; T = 5–300 K). Those datasets were obtained with the PES of Hodges & Wheatley (2001).

9.18.2 NH3-H2

The first calculations for the excitation of o/p-NH3 by para-H2 were performed by Danby et al. (1986, 1987) in the temperature range from 15 K to 300 K, subsequently improved and extended to 17 levels for ortho-NH3 and to 24 levels for para-NH3 by Danby et al. (1988). Therefore, the datasets of Danby et al. (1986, 1987) are marked as non-recommended.

The next set of calculations for the excitation of o/p-NH3 by p-H2 were performed by Maret et al. (2009) using their newly calculated PES for ten levels of p-NH3 and six levels of orthoNH3 in the temperature range from 5 K to 100 K; those datasets were already in BASECOL2012.

BASECOL2023 was updated with four datasets (Bouhafs et al. 2017b) for the rotational de-excitation of o/p-NH3 by o/p-H2. The work of Bouhafs et al. (2017b) used the same PES (Maret et al. 2009), extended the number of transitions to 17 o-NH3 and 34 p-NH3 levels, and increased the temperature range up to 200 K. The calculations of Bouhafs et al. (2017b) are of better quality than those of Danby et al. (1988), as their basis set included the j(H2) = 2 level for collision with p-H2. However, the calculations of Bouhafs et al. (2017b) did not include the temperature T = 5 K.

Very recently and using the same PES (Maret et al. 2009), close coupling calculations were performed up to 500 K by Demes et al. (2023), where most of the rotation-inversion levels of ammonia were considered below the first vibrational excitation threshold, leading to a total of 33 ortho- and 62 para-NH3 states. Those calculations were carried out with a basis set that includes j(H2) = 0, 2 for p-H2 and j(H2) = 1 for o-H2.

Therefore, BASECOL2023 was updated with four datasets (Demes et al. 2023) for the state-to-state rotational de-excitation of o(33 levels)/p(62 levels)-NH3 by o/p-H2 between 100 K and 500 K. It should be noted that the two datasets for o/p-NH3 with p-H2 include the state-to-state rate coefficients involving all transitions between j(p-H2) = 0 and j(p-H2) = 2 (i.e. 0–0, 0–2, 2–0 and 2–2 transitions). In addition, two datasets (Demes et al. 2023) for thermalised rate coefficients of o(33 levels)/p(62 levels)-NH3 with p-t-H2, built upon the previously mentioned state-to-state rate coefficients (j(H2) = 0, 2), are included.

As a conclusion, we choose to remove the recommendation of the results of Danby et al. (1988), and we kept the datasets of Maret et al. (2009), of Bouhafs et al. (2017b), and of Demes et al. (2023), as recommended. These should overlap and agree in some regions of temperature and transitions. We did this so that the user can access all those data through VAMDC.

9.18.3 NH3-H

BASECOL2023 was updated with two datasets (Bouhafs et al. 2017b) for the de-excitation of 34 levels of p-NH3 by H and for the de-excitation of 17 levels of o-NH3 by H. They are calculated with the PES of Li & Guo (2014).

9.19 NH3 isopotologues

Four recommended datasets are available for the NH2D, four are available for ND2H, and three are available for ND3. BASECOL2012 already included two datasets (Machin & Roueff 2006) for the rotational de-excitation of o/p-NH2D by He (9 levels; T = 5–100 K) and two datasets (Machin & Roueff 2007) for the rotational de-excitation of o/p-ND2H by He (9 levels; T = 5–100 K). The four datasets were calculated with a modified version of the PES of Hodges & Wheatley (2001) to account for isotopic shift.

BASECOL2023 was updated with two datasets (Daniel et al. 2014) for the rotational de-excitation of o/p-NH2D by p-H2 (79 levels; T = 5–300 K), two datasets (Daniel et al. 2016) for the rotational de-excitation of o/p-ND2H by p-H2 (16 levels; T = 5– 50 K), and three datasets (Daniel et al. 2016) for the rotational de-excitation of o/p/meta-ND3 by p-H2 (16/9/9 levels; T = 5– 50 K). The seven new datasets were calculated with a modified version of the PES of Maret et al. (2009) to account for isotopic shift. It should be noted that the collisional treatment ignored the para or meta specificity of ND3, so the theoretical results for the para and meta spin isomers are identical. However, specific calculations were performed for the ortho-ND3 spin isomer.

10 Other information displayed on the BASECOL website

Two other sections are displayed on the BASECOL website: the contacts section, which provides the information about the maintainers of the BASECOL, and the tools section, where tools sent by producers and by other teams are provided. Currently, there is a package called the water rate package, which makes it possible to use the fitting functions of the H2O-H2 rate coefficients (Daniel et al. 2011, 2010; Dubernet et al. 2009) in order to obtain state to state, effective and thermalised rate coefficients; the package contains an option to create outputs in the RADEX format15.

A link to the VAMDC SPECTCOL tool is also provided; the aim of the client tool SPECTCOL16 is to associate spectroscopic data extracted from spectroscopic databases through VAMDC, with collisional data provided by collisional databases. It can also be used to display the extracted spectroscopic data (transitions, energy levels, etc.) and the extracted collisional data. The current features of the SPECTCOL tool are described in a forthcoming publication.

11 Conclusions

BASECOL2023 gives a wide overview of the field of inelastic rate coefficients, mostly for collisions with heavy projectiles and in the temperature range relevant to the ISM, circumstellar atmospheres, and cometary atmospheres. The numerical data sent by the producers of data are not modified. The producers of data have the right to modify the entries prior to their publication, and even later, as the BASECOL versioning system allows us to keep track of the changes at a fine granularity. BASECOL is one of the 40 interconnected databases of the VAMDC e-infrastructure, which ensures that the data can be easily identified and combined, for example by the SPECTCOL tool, with spectroscopic data from other databases such as the CDMS database (Endres et al. 2016) in order to produce ready-to-use outputs for the modelling of non-LTE media. Users can use the VAMDC standards and the java or python libraries in order to create their own access to BASECOL and to other databases in VAMDC.

From a scientific point of view, our main plan for the future is to maintain and further expand this database including new datasets, which is a challenge in itself. In addition, we plan to introduce technical changes that will, for example, allow the user to select data formats when exporting data and make it easier for data producers to prepare files. However, this idea is still in the making, and once implemented, it will be communicated to the astronomical community.

Finally, we stress that the BASECOL database is an international database that is open to all data producers who have published inelastic rate coefficients that fit within the database format. As mentioned in the introduction, Dr O. Denis-Alpizar is the next manager of the BASECOL database.

Acknowledgements

BASECOL has been supported by the VAMDC consortium and by Paris Astronomical Data Center (PADC) from Paris Observatory. For this paper and for the scientific update of BASECOL2023 M.L.D. thanks her collaborator and co-author Corinne Boursier (CB) for her scientific contributions and support, she has been a key motor for the completion of this work. M.L.D. thanks Otoniel Denis-Alpizar for his decision to take over the scientific leadership of BASECOL, and Yaye Awa Ba and Nicolas Moreau for the long term collaboration and their continuous support to the technical platforms. M.L.D. thanks two post-docs who contributed to the maintenance of the database: Dr Sarandis Marinakis and Dr Fabien Daniel, the latter has left the field of research. We are grateful to one of our co-author, Dr Isabelle Kleiner, for very helpful discussions on the spectroscopy of CH3OH. The list of co-authors includes the scientific team who maintains the database content, the technical team who designed and maintains the technical platforms, the data providers who provided their data in the requested format, thus contributing to the numerical and text information of the BASECOL database and paper.

Appendix A List of VAMDC cases and BASECOL associated molecules

Table A.1

List of BASECOL2023 molecules with the associated cases.

Appendix B Tables of collisional datasets

This appendix provides tables describing the content of the BASECOL database. The names of the columns are self-explanatory, and each line in the sections corresponds to collisional dataset(s), as described in our technical publication. The current tables display some differences compared to Table 1 of the BASECOL2012 publication. The internal ID is not provided anymore because BASECOL2023 stores the successive versions of a given collisional dataset, and each version has a different ID. It is still possible to navigate through BASECOL with the IDs if the user keeps them in memory, as one ID corresponds to a unique couple collisional dataset/version. To date, we have removed the output flat files corresponding to the combination of collisional and spectroscopic data from the BASECOL interface; therefore, the tables do not include information related to those output files. In the following tables, the columns provide the following information: (1) the atomic or molecular target; (2) the perturbing projectile; (3) the energy levels for which rate coefficients are available: the symbols r, f, v, rv, rt, and h are used to denote rotational, fine, vibrational, ro-vibrational, ro-torsional, and hyperfine transitions, respectively (for example, r7 means that rate coefficients are available for the 7 lowest rotational levels); (4) temperature range in kelvin for which the rates have been calculated; (5 & 6) references to the papers describing, respectively, the collisional calculations and the potential energy surfaces; and (7) the year of publication. For Sect. 5, columns (2) and (6) have been removed. In the tables, the notation o/p-H2 is a synthetic notation that corresponds to two datasets that have the same characteristics: number (except if marked otherwise) and type of levels, temperature range, and references; however one dataset is for a collision with ortho-H2, and the other one with para-H2.

Appendix B.1 Collisionsal data with electrons

Table B.1

List of collisional data with electrons.

Appendix B.2 Collisional data of atoms excited by heavy projectiles

Table B.2

List of collisional datasets of atoms and atomic ions/cations excited by heavy projectiles.

Appendix B.3 Collisionsl data of diatomic species excited by heavy projectiles

Table B.3

List of neutral and ionic diatomic collisional data.

Appendix B.4

Collisional data of triatomic species excited by heavy projectiles

Table B.4

List of triatomic collisional data.

Appendix B.5 Collisionsl data of species with more than 3 atoms excited by heavy projectiles

Table B.5

List of collisional datasets for molecules with more than three atoms.

Appendix C Figures

thumbnail Fig. C.1

Rotational rate coefficients of para-H2 and ortho-H2 by H reported by Forrey et al. (1997) (dash-dotted lines), Flower & Roueff (1998b) (dashed lines), and Lique et al. (2012) (solid lines). Rotational transitions of H2 are labelled as ji → jf.
thumbnail Fig. C.2

Average percentage difference (solid lines) and maximum percentage difference (dashed lines) between the rate coefficients reported by Tobola et al. (2011) and Ramachandran et al. (2018) for the ∆N = ∆j transitions in the NH+He collision at 10 K (circles) and 350 K (squares).
thumbnail Fig. C.3

Percentage difference between rate coefficients reported by Dumouchel et al. (2012) and Gianturco et al. (2019) for the ∆j = 2 transitions (strong propensity was found for this transition) in the C2H−+He collision at 10 K (circles) and 100 K (squares).
thumbnail Fig. C.4

Rotational rate coefficient of para-H2O and ortho-H2O by He reported by Green et al. (1993) (solid lines), and Yang et al. (2013) (dashed lines). Rotational transitions of H2O are labelled as .

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10

The main publication is marked in red on the BASECOL website.

All Tables

Table A.1

List of BASECOL2023 molecules with the associated cases.

In the text
Table B.1

List of collisional data with electrons.

In the text
Table B.2

List of collisional datasets of atoms and atomic ions/cations excited by heavy projectiles.

In the text
Table B.3

List of neutral and ionic diatomic collisional data.

In the text
Table B.4

List of triatomic collisional data.

In the text
Table B.5

List of collisional datasets for molecules with more than three atoms.

In the text

All Figures

thumbnail Fig. 1

Query interface for collisional rate coefficients for HCN-He with hyperfine selection. This interface is accessible from the ‘search collisions’ item in the black band.
In the text
thumbnail Fig. C.1

Rotational rate coefficients of para-H2 and ortho-H2 by H reported by Forrey et al. (1997) (dash-dotted lines), Flower & Roueff (1998b) (dashed lines), and Lique et al. (2012) (solid lines). Rotational transitions of H2 are labelled as ji → jf.
In the text
thumbnail Fig. C.2

Average percentage difference (solid lines) and maximum percentage difference (dashed lines) between the rate coefficients reported by Tobola et al. (2011) and Ramachandran et al. (2018) for the ∆N = ∆j transitions in the NH+He collision at 10 K (circles) and 350 K (squares).
In the text
thumbnail Fig. C.3

Percentage difference between rate coefficients reported by Dumouchel et al. (2012) and Gianturco et al. (2019) for the ∆j = 2 transitions (strong propensity was found for this transition) in the C2H−+He collision at 10 K (circles) and 100 K (squares).
In the text
thumbnail Fig. C.4

Rotational rate coefficient of para-H2O and ortho-H2O by He reported by Green et al. (1993) (solid lines), and Yang et al. (2013) (dashed lines). Rotational transitions of H2O are labelled as .
In the text

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