Spectroscopic and transition properties of strontium chloride  

作　　者：Dong-Lan Wu Bi-Kun Liu Wen-Tao Zhou Jia-Yun Chen Zhang-Li Lai Bo Liu Bing Yan 伍冬兰;刘必坤;周文涛;陈佳运;赖章丽;刘波;闫冰

机构地区：[1]College of Mathematic and Physical,Jinggangshan University,Ji’an 343009,China [2]Institute of Atomic and Molecular Physics,Jilin University,Changchun 130012,China

出　　处：《Chinese Physics B》2025年第4期117-123,共7页中国物理B(英文版)

基　　金：Project supported by the National Natural Science Foundation of China(Grant Nos.11564019,11147158,and 12464032);the Department of Education Foundation of Jiangxi Province of China(Grant No.GJJ2401520).

摘　　要：The spectroscopic and transition properties of strontium chloride(SrCl)are investigated based on the theoretical approach of ab initio quantum chemistry.The calculation accuracy is improved by introducing Davidson correction,core-valence correlation(CV),the scalar relativistic and spin–orbit coupling(SOC)effects.The results show that the spectroscopic constants of X^(2)S^(+)and A^(2)∏states are consistent with the experimental results.The spectroscopic and molecular constants of most highly excited electronic states are reported for the first time.The permanent dipole moment(PDMs)and the spin–orbit(SO)matrix element have a sudden change for the avoidance of crossing.The potential energy curves(PECs)of the 14 L–S states split into 30Ωstates.The splitting energy of A^(2)∏is 290.76 cm^(-1),which has a little difference from the experimental value 295.597 cm^(-1).Finally,the transition properties are given,including transition dipole moment(TDMs),Franck–Canton factor(FCFs)and radiation lifetime.It is found that the calculated radiation lifetime is in the order of 10 ns.The research will provide a theoretical reference for the feasibility of laser cooling of SrCl molecule.The dataset that supported the findings of this study is available in Science Data Bank,with the link https://www.doi.org/10.57760/sciencedb.j00113.00218.

关 键 词：SrCl MRCI+Q spectroscopic and transition properties spin-orbit coupling 

分 类 号：O561.3[理学—原子与分子物理]