New SiS destruction and formation routes via neutral-neutral reactions and their fundamental role in interstellar clouds at low- and high-metallicity values

¹ Dept. Ciencias Integradas, Facultad de Ciencias Experimentales, Centro de Estudios Avanzados en Física, Matemática y Computación, Unidad Asociada GIFMAN, CSIC-UHU, Universidad de Huelva, Spain
e-mail: edgar.mendoza@dci.uhu.es
² Centro Federal de Educação Tecnológica de Minas Gerais, CEFET-MG. Av. Amazonas 5253, 30421-169, Belo Horizonte, Minas Gerais, Brazil
e-mail: brenogalvao@gmail.com
³ Instituto Universitario “Carlos I” de Física Teórica y Computacional, Universidad de Granada, Spain
⁴ Instituto de Pesquisa e Desenvolvimento (IP&D), Universidade do Vale do Paraíba (UNIVAP), Av. Shishima Hifumi 2911, São José dos Campos 12244-390, Brazil
⁵ Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, 87131, New Mexico, USA

Received: 19 October 2023
Accepted: 10 April 2024

Abstract

Context. Among the silicon-bearing species discovered in the interstellar medium, SiS and SiO stand out as key tracers due to their distinct chemistry and variable abundances in interstellar and circumstellar environments. Nevertheless, while the origins of SiO are well documented, the SiS chemistry remains relatively unexplored.

Aims. Our objective is to enhance the network of Si- and S-bearing chemical reactions for a gas-grain model in molecular clouds, encompassing both low and high metallicities. To achieve this, we calculated the energies and rate coefficients for six neutral atom-diatom reactions involved in the SiCS triatomic system, with a special focus on the C+SiS and S+SiC collisions.

Methods. We employed the coupled-cluster method with single and double substitutions and a perturbative treatment of triple substitutions (CCSD(T)) refined at the explicitly correlated CCSD(T)-F12 level. With these computational results in conjunction with supplementary data from the literature, we construct an extended network of neutral-neutral chemical reactions involving Si- and S-bearing molecules. To assess the impact of these chemical reactions, we performed time-dependent models employing the Nautilus gas-grain code, setting the gas temperature to 10 K and the H₂ density to 2 × 10⁴ cm⁻³. The models considered two initial abundance scenarios, corresponding to low- and high-metallicity levels. Abundances were computed using both the default chemical network and the constrained network, enriched with newly calculated reactions.

Results. The temperature dependence for the reactions involving SiS were modelled to the k(T) = α (T/300)^β exp (−γ/T) expression, and the coefficients are provided for the first time. The high-metallicity models significantly boost the SiS production, resulting in abundances nearly four orders of magnitude higher compared to low-metallicity models. Higher initial abundances of C, S, and Si, roughly ~2, 190, and 210 times higher, respectively, contribute to this. Around the age of 10³ yr, destruction mechanisms become relevant, impacting the abundance of SiS. The proposed production reaction S + SiC → C + SiS, mitigates these effects in later stages. By expanding the gas reaction network using a high-metallicity model, we derived estimates for the abundances of observed interstellar molecules, including SiO, SO, and SO₂.

Conclusions. We demonstrate the significance of both SiC+S and C+SiS channels in the SiS chemistry. Notably, the inclusion of neutral-neutral mechanisms, particularly via Si+HS and S+SiC channels, played a pivotal role in determining SiS abundance. These mechanisms carry a significance level on a par with that of the well-known and fast ion-neutral reactions.