MRCI+Q study on the electronic structure and spectroscopy of the low-lying electronic states of HgBr including spin-orbit coupling

doi:10.1016/j.jqsrt.2020.107303

CIOMP OpenIR

	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
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).

条目包含的文件		下载所有文件
文件名称/大小	文献类型	版本类型	开放类型	使用许可
MRCI+Q study on the （1588KB）	期刊论文	出版稿	开放获取	CC BY-NC-SA	浏览下载