Highly accurate theoretical study on spectroscopic properties of SH including spin-orbit coupling

• 作者: Shu-Tao Zhao Xin-Peng Liu Rui Li Hui-Jie Guo Bing Yan
• 来源期刊: 中国物理B（英文版）
• 年，卷（期）: 2021,（7）
• 所属期刊栏目: ATOMIC AND MOLECULAR PHYSICS
• 页码范围: 238-245
• 页数: 8页
• 语种: 英文
• DOI: 10.1088/1674-1056/ac003f

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 A-S states and 18 Ω states are calculated.The dipole moments of 10 A-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 A2Σ+,c4Σ and F2Σ are discussed.The Franck-Condon factors of A2Σ+-X2Π,F2Σ-X2Π and E2Σ+-X2Π transitions are determined,and the radiative lifetimes of A2Σ+ and F2Σ-states are evaluated,which are in good agreement with previous experimental results.