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Highly accurate theoretical study on spectroscopic properties of SH including spin–orbit coupling
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作者 Shu-Tao Zhao xin-peng liu +2 位作者 Rui Li Hui-Jie Guo Bing Yan 《Chinese Physics B》 SCIE EI CAS CSCD 2021年第7期209-215,共7页
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 correlatio... 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 10Λ–S states and 18?states are calculated.The dipole moments of 10Λ–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)Σ+,c4Σ-and F^(2)Σ-are discussed.The Franck–Condon factors of A^(2)Σ^(+)–X^(2)Π,F^(2)Σ^(-)–X^(2)Πand E^(2)Σ^(+)–X^(2)Πtransitions are determined,and the radiative lifetimes of A^(2)Σ+and F^(2)Σ-states are evaluated,which are in good agreement with previous experimental results. 展开更多
关键词 SH MRCI+Q potential energy curves spin–orbit coupling
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