中国物理B ›› 2021, Vol. 30 ›› Issue (7): 73104-073104.doi: 10.1088/1674-1056/ac003f

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Highly accurate theoretical study on spectroscopic properties of SH including spin-orbit coupling

Shu-Tao Zhao(赵书涛)1,2, Xin-Peng Liu(刘鑫鹏)3, Rui Li(李瑞)3,†, Hui-Jie Guo(国慧杰)3, and Bing Yan(闫冰)2,‡   

  1. 1 Key Laboratory of Functional Materials and Devices for Informatics of Anhui Higher Education Institutes, School of Physics and Electronic Science, Fuyang Normal University, Fuyang 236037, China;
    2 Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China;
    3 Department of Physics, College of Science, Qiqihar University, Qiqihar 161006, China
  • 收稿日期:2021-04-12 修回日期:2021-05-10 接受日期:2021-05-12 出版日期:2021-06-22 发布日期:2021-06-24
  • 通讯作者: Rui Li, Bing Yan E-mail:ruili06@mails.jlu.edu.cn;yanbing@jlu.edu.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 11874177), the Postdoctoral Scientific Research Developmental Fund of Heilongjiang Province, China (Grant No. LBH-Q20189), the Natural Science Research Project of the Education Department of Anhui Province, China (Grant Nos. KJ2020A0544 and KJ2018A0335), and the Excellent Youth Talent Project of the Education Department of Anhui Province, China (Grant No. gxyqZD2019046).

Highly accurate theoretical study on spectroscopic properties of SH including spin-orbit coupling

Shu-Tao Zhao(赵书涛)1,2, Xin-Peng Liu(刘鑫鹏)3, Rui Li(李瑞)3,†, Hui-Jie Guo(国慧杰)3, and Bing Yan(闫冰)2,‡   

  1. 1 Key Laboratory of Functional Materials and Devices for Informatics of Anhui Higher Education Institutes, School of Physics and Electronic Science, Fuyang Normal University, Fuyang 236037, China;
    2 Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China;
    3 Department of Physics, College of Science, Qiqihar University, Qiqihar 161006, China
  • Received:2021-04-12 Revised:2021-05-10 Accepted:2021-05-12 Online:2021-06-22 Published:2021-06-24
  • Contact: Rui Li, Bing Yan E-mail:ruili06@mails.jlu.edu.cn;yanbing@jlu.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 11874177), the Postdoctoral Scientific Research Developmental Fund of Heilongjiang Province, China (Grant No. LBH-Q20189), the Natural Science Research Project of the Education Department of Anhui Province, China (Grant Nos. KJ2020A0544 and KJ2018A0335), and the Excellent Youth Talent Project of the Education Department of Anhui Province, China (Grant No. gxyqZD2019046).

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摘要： The multi-reference configuration interaction method plus Davidson correction (MRCI$+$Q) are adopted to study the low-lying states of SH with consideration of scalar relativistic effect, core-valence (CV) electron correlation, and spin-orbit coupling (SOC) effect. The SOC effect on the low-lying states is considered by utilizing the full Breit-Pauli operator. The potential energy curves (PECs) of 10 $\Lambda$-S states and 18 $\Omega$ states are calculated. The dipole moments of 10 $\Lambda$-S states are calculated, and the variation along the internuclear distance is explained by the electronic configurations. With the help of calculated SO matrix elements, the possible predissociation channels of A$^{2}\Sigma^{+}$, c$^{4}\Sigma^{-}$ and F$^{2}\Sigma^{-}$ are discussed. The Franck-Condon factors of A$^{2}\Sigma^{+}$-X$^{2}\Pi $, F$^{2}\Sigma^{-}$-X$^{2}\Pi $ and E$^{2}\Sigma^{+}$-X$^{2}\Pi$ transitions are determined, and the radiative lifetimes of A$^{2}\Sigma^{+}$ and F$^{2}\Sigma^{-}$ states are evaluated, which are in good agreement with previous experimental results.

关键词: SH, MRCI+Q, potential energy curves, spin-orbit coupling

Abstract: The multi-reference configuration interaction method plus Davidson correction (MRCI$+$Q) are adopted to study the low-lying states of SH with consideration of scalar relativistic effect, core-valence (CV) electron correlation, and spin-orbit coupling (SOC) effect. The SOC effect on the low-lying states is considered by utilizing the full Breit-Pauli operator. The potential energy curves (PECs) of 10 $\Lambda$-S states and 18 $\Omega$ states are calculated. The dipole moments of 10 $\Lambda$-S states are calculated, and the variation along the internuclear distance is explained by the electronic configurations. With the help of calculated SO matrix elements, the possible predissociation channels of A$^{2}\Sigma^{+}$, c$^{4}\Sigma^{-}$ and F$^{2}\Sigma^{-}$ are discussed. The Franck-Condon factors of A$^{2}\Sigma^{+}$-X$^{2}\Pi $, F$^{2}\Sigma^{-}$-X$^{2}\Pi $ and E$^{2}\Sigma^{+}$-X$^{2}\Pi$ transitions are determined, and the radiative lifetimes of A$^{2}\Sigma^{+}$ and F$^{2}\Sigma^{-}$ states are evaluated, which are in good agreement with previous experimental results.

Key words: SH, MRCI+Q, potential energy curves, spin-orbit coupling

中图分类号:  (Potential energy surfaces for excited electronic states)

  • 31.50.Df
31.15.ag (Excitation energies and lifetimes; oscillator strengths) 31.15.aj (Relativistic corrections, spin-orbit effects, fine structure; hyperfine structure)