MRCI plus 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

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	MRCI plus Q study on the electronic structure and spectroscopy of the low-lying electronic states of HgBr including spin-orbit coupling
	S. T. Zhao; J. C. Cui; R. Li; C. H. Zhang and B. Yan
	2020
发表期刊	Journal of Quantitative Spectroscopy & Radiative Transfer
ISSN	0022-4073
卷号	256 页码:8
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(S-1) + Br(P-2) and Hg(P-3) + Br(P-2) 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 Lambda-S states and 30 Omega 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 2(2)Sigma(+)-2(2)Pi indicate a strong spin-orbit interaction, which can explain the apparent perturbations between B-2 Sigma(+)(1/2) and C-2 Pi(1/2) found in the HgBr fluorescence excitation spectrum. Finally, to reveal more detail on transition properties of excited states, transition dipole moments of C-2 Pi(1/2)-X-2 Sigma(+)(1/2), D-2 Pi(3/2)-X-2 Sigma(+)(1/2), and B-2 Sigma(+)(1/2)-X-2 Sigma(+)(1/2) transitions and radiative lifetimes of C-2 Pi(1/2), D-2 Pi(3/2), and B-2 Sigma(+)(1/2) are determined. (C) 2020 Elsevier Ltd. All rights reserved.
DOI	10.1016/j.jqsrt.2020.107303
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收录类别	SCI
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文献类型	期刊论文
条目标识符	http://ir.ciomp.ac.cn/handle/181722/65434
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. T. Zhao,J. C. Cui,R. Li,et al. MRCI plus 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 & Radiative Transfer,2020,256:8.
APA	S. T. Zhao,J. C. Cui,R. Li,&C. H. Zhang and B. Yan.(2020).MRCI plus Q study on the electronic structure and spectroscopy of the low-lying electronic states of HgBr including spin-orbit coupling.Journal of Quantitative Spectroscopy & Radiative Transfer,256,8.
MLA	S. T. Zhao,et al."MRCI plus Q study on the electronic structure and spectroscopy of the low-lying electronic states of HgBr including spin-orbit coupling".Journal of Quantitative Spectroscopy & Radiative Transfer 256(2020):8.

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