中国物理B ›› 2025, Vol. 34 ›› Issue (4): 43101-043101.doi: 10.1088/1674-1056/adb264

所属专题： Featured Column — DATA PAPER

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Spectroscopic and transition properties of strontium chloride

Dong-Lan Wu(伍冬兰)1,†, Bi-Kun Liu(刘必坤)1, Wen-Tao Zhou(周文涛)1, Jia-Yun Chen(陈佳运)1, Zhang-Li Lai(赖章丽)1, Bo Liu(刘波)1,‡, and Bing Yan(闫冰)2   

  1. 1 College of Mathematic and Physical, Jinggangshan University, Ji'an 343009, China;
    2 Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China
  • 收稿日期:2024-11-20 修回日期:2025-01-13 接受日期:2025-02-05 出版日期:2025-04-15 发布日期:2025-04-15
  • 通讯作者: Dong-Lan Wu, Bo Liu E-mail:wudonglan1216@sina.com;liubo@jgsu.eu.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 11564019, 11147158, and 12464032) and the Department of Education Foundation of Jiangxi Province of China (Grant No. GJJ2401520).

Spectroscopic and transition properties of strontium chloride

Dong-Lan Wu(伍冬兰)1,†, Bi-Kun Liu(刘必坤)1, Wen-Tao Zhou(周文涛)1, Jia-Yun Chen(陈佳运)1, Zhang-Li Lai(赖章丽)1, Bo Liu(刘波)1,‡, and Bing Yan(闫冰)2   

  1. 1 College of Mathematic and Physical, Jinggangshan University, Ji'an 343009, China;
    2 Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China
  • Received:2024-11-20 Revised:2025-01-13 Accepted:2025-02-05 Online:2025-04-15 Published:2025-04-15
  • Contact: Dong-Lan Wu, Bo Liu E-mail:wudonglan1216@sina.com;liubo@jgsu.eu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 11564019, 11147158, and 12464032) and the Department of Education Foundation of Jiangxi Province of China (Grant No. GJJ2401520).

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摘要： The spectroscopic and transition properties of strontium chloride (SrCl) are investigated based on the theoretical approach of ab initio quantum chemistry. The calculation accuracy is improved by introducing Davidson correction, core-valence correlation (CV), the scalar relativistic and spin-orbit coupling (SOC) effects. The results show that the spectroscopic constants of X$^{2}\Sigma^{+}$ and A$^{2}\Pi $ states are consistent with the experimental results. The spectroscopic and molecular constants of most highly excited electronic states are reported for the first time. The permanent dipole moment (PDMs) and the spin-orbit (SO) matrix element have a sudden change for the avoidance of crossing. The potential energy curves (PECs) of the 14 $\Lambda $-S states split into 30 $\Omega $ states. The splitting energy of A$^{2}\Pi $ is 290.76 cm$^{-1}$, which has a little difference from the experimental value 295.597 cm$^{-1}$. Finally, the transition properties are given, including transition dipole moment (TDMs), Franck-Canton factor (FCFs) and radiation lifetime. It is found that the calculated radiation lifetime is in the order of 10 ns. The research will provide a theoretical reference for the feasibility of laser cooling of SrCl molecule. The dataset that supported the findings of this study is available in Science Data Bank, with the link https://www.doi.org/10.57760/sciencedb.j00113.00218.

关键词: SrCl, ${\rm MRCI}+Q$, spectroscopic and transition properties, spin-orbit coupling

Abstract: The spectroscopic and transition properties of strontium chloride (SrCl) are investigated based on the theoretical approach of ab initio quantum chemistry. The calculation accuracy is improved by introducing Davidson correction, core-valence correlation (CV), the scalar relativistic and spin-orbit coupling (SOC) effects. The results show that the spectroscopic constants of X$^{2}\Sigma^{+}$ and A$^{2}\Pi $ states are consistent with the experimental results. The spectroscopic and molecular constants of most highly excited electronic states are reported for the first time. The permanent dipole moment (PDMs) and the spin-orbit (SO) matrix element have a sudden change for the avoidance of crossing. The potential energy curves (PECs) of the 14 $\Lambda $-S states split into 30 $\Omega $ states. The splitting energy of A$^{2}\Pi $ is 290.76 cm$^{-1}$, which has a little difference from the experimental value 295.597 cm$^{-1}$. Finally, the transition properties are given, including transition dipole moment (TDMs), Franck-Canton factor (FCFs) and radiation lifetime. It is found that the calculated radiation lifetime is in the order of 10 ns. The research will provide a theoretical reference for the feasibility of laser cooling of SrCl molecule. The dataset that supported the findings of this study is available in Science Data Bank, with the link https://www.doi.org/10.57760/sciencedb.j00113.00218.

Key words: SrCl, ${\rm MRCI}+Q$, spectroscopic and transition properties, spin-orbit coupling

中图分类号:  (Ab initio calculations)

  • 31.15.A-
31.15.vn (Electron correlation calculations for diatomic molecules) 33.15.Mt (Rotation, vibration, and vibration-rotation constants)