| Highly accurate theoretical study on spectroscopic properties of SH including spin–orbit coupling |
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| 作者单位： | 1.Key Laboratory of Functional Materials and Devices for Informatics of Anhui Higher Education Institutes, School of Physics and Electronic Science, Fuyang Normal University, Fuyang 236037, China;2.Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China;3.Department of Physics, College of Science, Qiqihar University, Qiqihar 161006, China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China (Grant No. 11874177), the Postdoctoral Scientific Research Developmental Fund of Heilongjiang Province, China (Grant No. LBH-Q20189), the Natural Science Research Project of the Education Department of Anhui Province, China (Grant Nos. KJ2020A0544 and KJ2018A0335), and the Excellent Youth Talent Project of the Education Department of Anhui Province, China (Grant No. gxyqZD2019046). |
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| 摘 要： | The multi-reference configuration interaction method plus Davidson correction(MRCI+Q) are adopted to study the low-lying states of SH with consideration of scalar relativistic effect, core-valence(CV) electron correlation, and spin–orbit coupling(SOC) effect. The SOC effect on the low-lying states is considered by utilizing the full Breit–Pauli operator. The potential energy curves(PECs) of 10 Λ–S states and 18 ? states are calculated. The dipole moments of 10 Λ–S states are calculated, and the variation along the internuclear distance is explained by the electronic configurations. With the help of calculated SO matrix elements, the possible predissociation channels of A~2Σ+, c4Σ-and F~2Σ-are discussed. The Franck–Condon factors of A~2Σ~+–X~2Π, F~2Σ~-–X~2Π and E~2Σ~+–X~2Π transitions are determined, and the radiative lifetimes of A~2Σ+and F~2Σ-states are evaluated, which are in good agreement with previous experimental results.
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| 收稿时间： | 2021-04-12 |
Highly accurate theoretical study on spectroscopic properties of SH including spin-orbit coupling |
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| Institution: | 1.Key Laboratory of Functional Materials and Devices for Informatics of Anhui Higher Education Institutes, School of Physics and Electronic Science, Fuyang Normal University, Fuyang 236037, China;2.Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China;3.Department of Physics, College of Science, Qiqihar University, Qiqihar 161006, China |
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| Abstract: | The multi-reference configuration interaction method plus Davidson correction (MRCI$+$Q) are adopted to study the low-lying states of SH with consideration of scalar relativistic effect, core-valence (CV) electron correlation, and spin-orbit coupling (SOC) effect. The SOC effect on the low-lying states is considered by utilizing the full Breit-Pauli operator. The potential energy curves (PECs) of 10 $\Lambda$-S states and 18 $\Omega$ states are calculated. The dipole moments of 10 $\Lambda$-S states are calculated, and the variation along the internuclear distance is explained by the electronic configurations. With the help of calculated SO matrix elements, the possible predissociation channels of A$^{2}\Sigma^{+}$, c$^{4}\Sigma^{-}$ and F$^{2}\Sigma^{-}$ are discussed. The Franck-Condon factors of A$^{2}\Sigma^{+}$-X$^{2}\Pi $, F$^{2}\Sigma^{-}$-X$^{2}\Pi $ and E$^{2}\Sigma^{+}$-X$^{2}\Pi$ transitions are determined, and the radiative lifetimes of A$^{2}\Sigma^{+}$ and F$^{2}\Sigma^{-}$ states are evaluated, which are in good agreement with previous experimental results. |
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| Keywords: | SH MRCI+Q potential energy curves spin-orbit coupling |
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