Issue |
A&A
Volume 685, May 2024
|
|
---|---|---|
Article Number | A144 | |
Number of page(s) | 15 | |
Section | Atomic, molecular, and nuclear data | |
DOI | https://doi.org/10.1051/0004-6361/202348473 | |
Published online | 20 May 2024 |
Electronic structure, oscillator strength, and rovibrationally resolved photodissociation of 24MgH
1
School of Physics and Information Technology, Shaanxi Normal University, Xi'an 710119, PR China
e-mail: yjcphysics@163.com; song-bin.zhang@snnu.edu.cn
2
School of Physics, Henan Normal University, Henan 453000, PR China
3
College of Physics, Jilin University, Jilin 130012, PR China
4
Institute of Applied Physics and Computational Mathematics, Beijing 100088, PR China
5
Center for Applied Physics and Technology, Peking University, Beijing 100084, PR China
Received:
2
November
2023
Accepted:
17
February
2024
Aims. A series of high-precision calculations for the electronic structure of MgH have been reported in the past two decades; however, most of them d not include the core-valence correlation and still exhibit distinct differences. Furthermore, the latest high-precision results have not been applied to the studies of photodissociation dynamics. The primary motivations of this paper are to calculate a more precise electronic structure of MgH consering a core-valence correlation and to prove the photodissociation cross-sections.
Methods. The electronic structure of MgH is investigated by multi-reference configuration interaction calculations with Davson correction (MRCI+Q). We performed two different sets of calculations to investigate the core-valence correlation and, as a result, obtained accurate potential energy curves (PECs) and transition dipole moments (TDMs). An extrapolation procedure was also employed to eliminate the error of basis set. Then, the photodissociation cross-sections were calculated using high-precision PECs and TDMs.
Results. The PECs and TDMs of the five lowest doublet electronic states, X2Σ+, B′2Σ+, E2Σ+, A2Π, and C2Π, are obtained from calculations including core-valence correlation, termed as CV-MRCI, while PECs of the ten lowest doublet states and three quartet states are also obtained from NCV-MRCI calculations without core-valence correlation. The spectroscopic constants and band oscillator strengths are also proved with high precision levels. The equilibrium Re and vertical excitation energy Te are only 0.1% different from the measurements. Based on the CV-MRCI results, the rovibrationally resolved photodissociation cross-sections for transitions from X2Σ+ to the other four states, as well as the total local thermodynamic equilibrium cross-sections for temperatures up to 10000 K, are calculated.
Key words: atomic data / molecular processes / stars: atmospheres / galaxies: abundances
© The Authors 2024
Open 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.
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