旋轨耦合作用对BeH分子光谱特性的影响  

Effects of Spin-Orbit Coupling on Spectroscopic Properties of BeH Molecule

作　　者：李桂霞[1] 孙晓婷[2] 徐丽萍[1] 李鹏[1] LI Guixia;SUN Xiaoting;XU Liping;LI Peng(School of Science and Information Science,Qingdao Agricultural University,Qingdao 266109,China;Network Information Management Division,Qingdao Agricultural University)

机构地区：[1]青岛农业大学理学与信息科学学院,山东青岛266109 [2]青岛农业大学网络信息管理处

出　　处：《青岛农业大学学报（自然科学版）》2023年第4期308-311,共4页Journal of Qingdao Agricultural University(Natural Science)

基　　金：中华农业科教基金课程教材建设研究项目(NKJ202102014);教育部产学合作协同育人项目(220605940244325);青岛农业大学高层次人才科研基金(663/1121030);青岛农业大学教学研究项目(XJY2022079)。

摘　　要：基于旋轨耦合作用(SOC)下多组态准简并微扰理论(MCQDPT),计算了BeH分子基态X^(2)∑^(+)和第一激发态A^(2)∏_(r)的分裂电子态的势能函数参数、力常数和光谱常数,并描绘了以上电子态的势能函数曲线。结果表明:旋轨耦合作用下X^(2)∑^(+)未发生分裂,A^(2)∏_(r)分裂为电子态^(2)∏_(1/2)和^(2)∏_(3/2);2个分裂电子态间的垂直跃迁能较大(76.7349 cm^(-1)),表明旋轨耦合作用对第一激发态影响显著;且计算出的2个分裂电子态的光谱常数精确度较高。The potential energy function parameters,force constants and spectroscopic constants at the ground state X^(2)∑^(+)and splitting electronic state of the first excited state A^(2)∏_(r) for BeH molecule under spin-orbit coupling(SOC)were calculated using the multi-configuration quasi-degenerate perturbation theory(MCQDPT)method,and potential energy curves of the above electronic states were depicted.The calculations showed that the electronic state X^(2)∑^(+)was not split,while the first excited state A^(2)∏_(r) was split into electronic states ^(2)∏_(1/2) and ^(2)∏_(3/2).There was large vertical transition energy between the two electronic states(76.7349 cm^(-1)),indicating that SOC had a significant effect on the first excited state.In addition,the calculated spectroscopic constants of the two split electronic states had high accuracy.

关 键 词：旋轨耦合 势能函数曲线 光谱常数 分裂电子态 

分 类 号：O561[理学—原子与分子物理] O641[理学—物理]