title: Configuration interaction study on the low-lying electronic states of strontium hydride cation including spin-orbit coupling.
abstract: Ab initio calculations on low-lying electronic states of strontium hydride cations, SrH+, have been performed using the internally contracted multi-reference configuration interaction (icMRCI) method with Davidson correction (+Q). Spin-orbit coupling (SOC) effect between the singlet and triplet states of SrH+has been investigated for the first time. The potential energy curves (PECs) of a total of 12 Λ-S states, as well as the 23 Ω states generated from the Λ-S states after considering the SOC effect, have been calculated. The spectroscopic constants and transition properties, including the transition dipole moments, the Franck-Condon factors, and the radiative lifetimes, have been obtained based on the calculated PECs. It indicates that the SOC effect plays a non-negligible role in electronic states of SrH+. Our study should shed light on the structure and behavior of low-lying electronic states and should pave further experimental studies on the spectroscopy of strontium hydride cations.
authors.affiliation: Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy (Jilin University), Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China.
authors.forename: Dandan
authors.initials: D
authors.lastname: Shi
authors.affiliation: Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy (Jilin University), Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China.
authors.forename: Xiaoting
authors.initials: X
authors.lastname: Liu
authors.affiliation: Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy (Jilin University), Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China.
authors.forename: Shimin
authors.initials: S
authors.lastname: Shan
authors.affiliation: Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy (Jilin University), Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China. Electronic address: xuhf@jlu.edu.cn.
authors.forename: Haifeng
authors.initials: H
authors.lastname: Xu
authors.affiliation: Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy (Jilin University), Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China. Electronic address: yanbing@jlu.edu.cn.
authors.forename: Bing
authors.initials: B
authors.lastname: Yan
keywords: Potential energy curves; Spin-orbit coupling; SrH(+); Transition dipole moments; icMRCI+Q