中国物理B ›› 2021, Vol. 30 ›› Issue (5): 53101-053101.doi: 10.1088/1674-1056/abd46a

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Configuration interaction study on low-lying states of AlCl molecule

Xiao-Ying Ren(任笑影), Zhi-Yu Xiao(肖志宇), Yong Liu(刘勇), and Bing Yan(闫冰)†   

  1. Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China
  • 收稿日期:2020-10-20 修回日期:2020-12-07 接受日期:2020-12-17 出版日期:2021-05-14 发布日期:2021-05-14
  • 通讯作者: Bing Yan E-mail:yanbing@jlu.edu.cn
  • 基金资助:
    Project supported by the National Key Research and Development Program of China (Grant No. 2017YFA0403300), the National Natural Science Foundation of China (Grant Nos. 11874177, 11874179, and 11574114), the Natural Science Foundation of Jilin Province, China (Grant No. 20180101289JC), and the High Performance Computing Center of Jilin University and High Performance Computing Cluster Tiger@IAMP (Theoretical Simulation Laboratory of Generalized Atomic, Molecular, and Energy Researches at Institute of Atomic and Molecular Physics).

Configuration interaction study on low-lying states of AlCl molecule

Xiao-Ying Ren(任笑影), Zhi-Yu Xiao(肖志宇), Yong Liu(刘勇), and Bing Yan(闫冰)†   

  1. Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China
  • Received:2020-10-20 Revised:2020-12-07 Accepted:2020-12-17 Online:2021-05-14 Published:2021-05-14
  • Contact: Bing Yan E-mail:yanbing@jlu.edu.cn
  • Supported by:
    Project supported by the National Key Research and Development Program of China (Grant No. 2017YFA0403300), the National Natural Science Foundation of China (Grant Nos. 11874177, 11874179, and 11574114), the Natural Science Foundation of Jilin Province, China (Grant No. 20180101289JC), and the High Performance Computing Center of Jilin University and High Performance Computing Cluster Tiger@IAMP (Theoretical Simulation Laboratory of Generalized Atomic, Molecular, and Energy Researches at Institute of Atomic and Molecular Physics).

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摘要： High-level ab initio calculations of the Λ-S states for aluminum monoiodide (AlCl) molecule are performed by utilizing the explicitly correlated multireference configuration interaction (MRCI-F12) method. The Davidson correction and scalar relativistic correction are investigated in the calculations. Based on the calculation by the MRCI-F12 method, the spin-orbit coupling (SOC) effect is investigated with the state-interacting technique. The adiabatic potential energy curves (PECs) of the 13 Λ-S states and 24 Ω states are calculated. The spectroscopic constants of bound states are determined, which are in accordance with the results of the available experimental and theoretical studies. Finally, the transition properties of 0+(2)-X0+, 1(1)-X0+, and 1(2)-X0+ transitions are predicted, including the transition dipole moments (TDMs), Franck-Condon factors (FCFs), and the spontaneous radiative lifetimes.

关键词: AlCl molecule, MRCI-F12, potential energy curves, spin-orbit coupling

Abstract: High-level ab initio calculations of the Λ-S states for aluminum monoiodide (AlCl) molecule are performed by utilizing the explicitly correlated multireference configuration interaction (MRCI-F12) method. The Davidson correction and scalar relativistic correction are investigated in the calculations. Based on the calculation by the MRCI-F12 method, the spin-orbit coupling (SOC) effect is investigated with the state-interacting technique. The adiabatic potential energy curves (PECs) of the 13 Λ-S states and 24 Ω states are calculated. The spectroscopic constants of bound states are determined, which are in accordance with the results of the available experimental and theoretical studies. Finally, the transition properties of 0+(2)-X0+, 1(1)-X0+, and 1(2)-X0+ transitions are predicted, including the transition dipole moments (TDMs), Franck-Condon factors (FCFs), and the spontaneous radiative lifetimes.

Key words: AlCl molecule, MRCI-F12, potential energy curves, spin-orbit coupling

中图分类号:  (Ab initio calculations)

  • 31.15.A-
31.15.aj (Relativistic corrections, spin-orbit effects, fine structure; hyperfine structure) 31.50.Bc (Potential energy surfaces for ground electronic states) 31.50.Df (Potential energy surfaces for excited electronic states)