Changchun Institute of Optics,Fine Mechanics and Physics,CAS
MRCI+Q study on the electronic structure and spectroscopy of the low-lying electronic states of HgBr including spin-orbit coupling | |
S. Zhao,J. Cui,R. Li,C. Zhang and B. Yan | |
2020 | |
发表期刊 | Journal of Quantitative Spectroscopy and Radiative Transfer
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ISSN | 224073 |
卷号 | 256 |
摘要 | Due to attractive candidate for the laser application and searching for the permanent electric dipole moment of the electron (eEDM), mercury bromide (HgBr) is of much interest to researchers. However, detailed information of the electronic structure of HgBr is still lacking, especially for spin-orbit interactions in excited states. In this work, high-level configuration interaction calculations of low-lying states correlating to the lowest two dissociation limits Hg(1S) + Br(2P) and Hg(3P) + Br(2P) of HgBr are carried out. In order to ensure good accuracy, the Davidson correction and spin-orbit coupling (SOC) effect are all taken into consideration in our computations. The potential energy curves (PECs) of 14 -S states and 30 states are determined. Based on the PECs, the spectroscopic constants of the bound states are obtained, most of which have not been reported in previous studies. The calculated SOC integrals of 22+-22 indicate a strong spin-orbit interaction, which can explain the apparent perturbations between B2+1/2 and C21/2 found in the HgBr fluorescence excitation spectrum. Finally, to reveal more detail on transition properties of excited states, transition dipole moments of C21/2-X2+1/2, D23/2-X2+1/2, and B2+1/2-X2+1/2 transitions and radiative lifetimes of C21/2, D23/2, and B2+1/2 are determined. 2020 |
DOI | 10.1016/j.jqsrt.2020.107303 |
URL | 查看原文 |
收录类别 | EI |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | http://ir.ciomp.ac.cn/handle/181722/64703 |
专题 | 中国科学院长春光学精密机械与物理研究所 |
推荐引用方式 GB/T 7714 | S. Zhao,J. Cui,R. Li,C. Zhang and B. Yan. MRCI+Q study on the electronic structure and spectroscopy of the low-lying electronic states of HgBr including spin-orbit coupling[J]. Journal of Quantitative Spectroscopy and Radiative Transfer,2020,256. |
APA | S. Zhao,J. Cui,R. Li,C. Zhang and B. Yan.(2020).MRCI+Q study on the electronic structure and spectroscopy of the low-lying electronic states of HgBr including spin-orbit coupling.Journal of Quantitative Spectroscopy and Radiative Transfer,256. |
MLA | S. Zhao,J. Cui,R. Li,C. Zhang and B. Yan."MRCI+Q study on the electronic structure and spectroscopy of the low-lying electronic states of HgBr including spin-orbit coupling".Journal of Quantitative Spectroscopy and Radiative Transfer 256(2020). |
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