CaH分子低激发态的势能曲线和光谱性质  

Potential energy curves and spectroscopic properties of the low-lying states of CaH molecule

作　　者：万冲 宋晓书[1] 吕兵[1] 雷良建 WAN Chong;SONG Xiao-Shu;Lü Bing;LEI Liang-Jian(School of Physics and Electronic Science, Guizhou Normal University, Guiyang 550001, China;Institute of Electronic Information, Wuhan University, Wuhan 430072, China)

机构地区：[1]贵州师范大学物理与电子科学学院,贵阳550001 [2]武汉大学电子信息学院,武汉430072

出　　处：《四川大学学报（自然科学版）》2020年第2期315-323,共9页Journal of Sichuan University(Natural Science Edition)

基　　金：国家自然科学基金(11264008);贵州省普通高等学校低维凝聚态物理重点实验室项目(黔教合K Y字[2016]002)

摘　　要：采用Davidson修正的内收缩多参考组态相互作用方法(icRCI+Q),考虑了核价相关修正和标量相对论效应,计算了CaH分子10个低激发态的势能曲线(PECs);还考虑了BB2∑态与D2∑态以及其它低激发态之间的避免交叉以解释长期存在于实验与理论分析之间的不一致;利用LEVEL8.0程序拟合-S束缚态的势能曲线,得到了相应的光谱常数和分子常数,结果与实验值符合较好.本文计算的结果对CaH分子的进一步实验和理论研究具有一定的参考价值.The potential energy curves(PECs)of the 10 low-lying states of calcium monohydride(CaH)have been calculated using the internally contracted multi-reference configuration interaction plus Davidson modification(icMRCI+Q)approach with core-valence correlation and scalar relativistic corrections were taken into account.Avoided crossing in the BB 2∑and D2∑state as well as other low-lying states was taken into account to explain a long-standing discrepancy between the experimental and theoretical analysis.The spectroscopic constants and molecular constants of the-S bound in more consistent with the experimental data have been obtained with the aid of LEVEL8.0 program fitting to the relevant potential energy curves.The results computed in this paper have certain reference value to further experimental and theoretical research of CaH molecule.

关 键 词：CaH分子 低激发态 光谱常数 双势阱 避免交叉 

分 类 号：O561.1[理学—原子与分子物理]