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
基金the National Natural Science Foundation of China(Grant No.11874177)the Postdoctoral Scientific Research Developmental Fund of Heilongjiang Province,China(Grant No.LBH-Q20189)+1 种基金the Natural Science Research Project of the Education Department of Anhui Province,China(Grant Nos.KJ2020A0544 and KJ2018A0335)the Excellent Youth Talent Project of the Education Department of Anhui Province,China(Grant No.gxyq ZD2019046)。
文摘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.