SH分子辐射跃迁的理论研究  

Theoretical investigation on the radiation transition of SH molecule

作　　者：刘鑫鹏 李星月 徐林轩 李瑞[1] 李奇楠[1] 罗旺[1] LIU Xinpeng;LI Xingyue;XU Linxuan;LI Rui;LI Qinan;LUO Wang(College of Science,Qiqihar University,Qiqihar 161006,China)

机构地区：[1]齐齐哈尔大学理学院,齐齐哈尔161006

出　　处：《黑龙江大学自然科学学报》2021年第3期372-378,共7页Journal of Natural Science of Heilongjiang University

基　　金：黑龙江省省属高等学校青年创新人才项目(135409230);齐齐哈尔大学学位与研究生教育教学改革研究项目(JGXM_QUG_2019011);齐齐哈尔大学研究生创新科研项目(YJSCX2020038)。

摘　　要：采用Davidson修正的多参考组态相互作用(Multi-reference configuration interaction,MRCI+Q)方法计算了SH分子的最低三个解离极限对应的8个Λ-S态的电子结构;计算中考虑了标量相对论效应和芯-价电子关联效应。根据得到的Λ-S态的势能曲线,求解一维核运动的Schrodinger方程得到了束缚态的光谱常数,计算的光谱常数与实验结果吻合较好。同时,给出了8个Λ-S态的电偶极矩随核间距的变化规律,分析了电子态的组态成分对电偶极矩的影响。通过B^(2)Σ^(-)、a 4Σ^(-)、b 4Π和A 2Σ+态之间的自旋-轨道耦合矩阵元,阐明了A^(2)Σ^(+)态的预解离机制。基于电子结构的计算,研究了SH分子的辐射跃迁,给出了电子态之间的跃迁偶极矩(TDMs)和Franck-Condon因子(FCFs)数值解。为今后人们对于SH分子的研究提供了精确的光谱数据。The electronic structures of eightΛ-S states correlated with three lowest dissociation limits of SH are calculated with multi-reference configuration interaction(MRCI+Q)method including Davidson correction.The modification to the electronic structures caused by scalar relativistic effect and core-valence electronic correlation effect is considered.Based on the calculated potential energy curves of theΛ-S states,the spectroscopic constants of bound states are determined by solving Schordinger equation,which are in good agreement with experimental results.The dipole moment curves of the eightΛ-S states are determined,and the influence of the variation of electronic configuration on dipole moments is analyzed.The spin-orbit coupling matrices between B ^(2)Σ^(-),a ^(4)Σ^(-),b ^(4)Πand A ^(2)Σ^(+)are calculated,and predissociation mechanism of A ^(2)Σ^(+)is discussed.Based on the calculated electronic structure,the radiation transition properties of SH molecule are investigated,and transition dipole moments and Franck-Condon factors between electronic states are determined.It provides more reliable spectroscopic data for the study of SH molecule radical in the future.

关 键 词：SH分子 多参考组态相互作用方法 势能曲线 光谱常数 

分 类 号：O562[理学—原子与分子物理]