Spin-orbit coupling in low-lying electronic states of mercury hydride

被引：2
作者：
Yin, Shuang [1 ,2 ]
Yuan, Xiang [1 ,2 ]
Liu, Yong [1 ,2 ]
Xu, Haifeng [1 ,2 ]
Yan, Bing [1 ,2 ]
机构：
[1] Jilin Univ, Inst Atom & Mol Phys, Changchun 130012, Jilin, Peoples R China
[2] Jilin Univ, Jilin Prov Key Lab Appl Atom & Mol Spect, Changchun 130012, Jilin, Peoples R China
来源：
JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER | 2019年 / 229卷
基金：
国家重点研发计划; 中国国家自然科学基金;
关键词：
Ab initio calculation; Spin-orbit coupling; Potential energy curve; Spectroscopic constant; Transition dipole moment; ALL-ELECTRON; CONFIGURATION-INTERACTION; AB-INITIO; HGH; LIFETIMES; MOLECULE; PROGRAM; ATOM; ZN;
D O I：
10.1016/j.jqsrt.2019.03.015
中图分类号：
O43 [光学];
学科分类号：
070207 ; 0803 ;
摘要：
Ab initio calculations on the low-lying electronic states of mercury hydride (HgH) have been performed with the internally contracted multireference configuration interaction method. The potential energy curves (PECs) of the 10 A-S states as well as the 17 Omega states generated from the A-S states after considering the spin-orbit effect have been investigated. The spectroscopic constants of the bound states have been calculated. Based on the computed PECs, the A-S compositions of some low-lying states, as well as the transition dipole moments, the Franck-Condon factors and the radiative lifetimes for several vibronic transitions have been acquired. Our computed results should be valuable for further experimental research on the molecular electronic structure and properties of HgH molecules. (C) 2019 Elsevier Ltd. All rights reserved.
引用
收藏
页码：120 / 129
页数：10
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