中国物理B ›› 2019, Vol. 28 ›› Issue (4): 43101-043101.doi: 10.1088/1674-1056/28/4/043101

• SPECIAL TOPIC—Recent advances in thermoelectric materials and devices • 上一篇    下一篇

Low-lying electronic states of aluminum monoiodide

Xiang Yuan(袁翔), Shuang Yin(阴爽), Yi Lian(连艺), Pei-Yuan Yan(颜培源), Hai-Feng Xu(徐海峰), Bing Yan(闫冰)   

  1. Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy(Jilin University), Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China
  • 收稿日期:2018-10-24 修回日期:2019-01-24 出版日期:2019-04-05 发布日期:2019-04-05
  • 通讯作者: Hai-Feng Xu, Bing Yan E-mail:xuhf@jlu.edu.cn;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. 11874179, 11574114, and 11874177), and the Natural Science Foundation of Jilin Province, China (Grant Nos. 20180101289JC).

Low-lying electronic states of aluminum monoiodide

Xiang Yuan(袁翔), Shuang Yin(阴爽), Yi Lian(连艺), Pei-Yuan Yan(颜培源), Hai-Feng Xu(徐海峰), Bing Yan(闫冰)   

  1. Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy(Jilin University), Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China
  • Received:2018-10-24 Revised:2019-01-24 Online:2019-04-05 Published:2019-04-05
  • Contact: Hai-Feng Xu, Bing Yan E-mail:xuhf@jlu.edu.cn;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. 11874179, 11574114, and 11874177), and the Natural Science Foundation of Jilin Province, China (Grant Nos. 20180101289JC).

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摘要：

High-level ab initio calculations of aluminum monoiodide (AlI) molecule are performed by utilizing the multi-reference configuration interaction plus Davidson correction (MRCI+Q) method. The core-valence correlation (CV) and spin-orbit coupling (SOC) effect are considered. The adiabatic potential energy curves (PECs) of a total of 13 Λ-S states and 24Ω states are computed. The spectroscopic constants of bound states are determined, which are in accordance with the results of the available experimental and theoretical studies. The interactions between the Λ-S states are analyzed with the aid of the spin-orbit matrix elements. Finally, the transition properties including transition dipole moment (TDM), Frank-Condon factors (FCF) and radiative lifetime are obtained based on the computed PEC. Our study sheds light on the electronic structure and spectroscopy of low-lying electronic states of the AlI molecule.

关键词: AlI molecule, potential energy curves (PECs), core-valence correlation, spin-orbit coupling, multi-reference configuration interaction (MRCI)

Abstract:

High-level ab initio calculations of aluminum monoiodide (AlI) molecule are performed by utilizing the multi-reference configuration interaction plus Davidson correction (MRCI+Q) method. The core-valence correlation (CV) and spin-orbit coupling (SOC) effect are considered. The adiabatic potential energy curves (PECs) of a total of 13 Λ-S states and 24Ω states are computed. The spectroscopic constants of bound states are determined, which are in accordance with the results of the available experimental and theoretical studies. The interactions between the Λ-S states are analyzed with the aid of the spin-orbit matrix elements. Finally, the transition properties including transition dipole moment (TDM), Frank-Condon factors (FCF) and radiative lifetime are obtained based on the computed PEC. Our study sheds light on the electronic structure and spectroscopy of low-lying electronic states of the AlI molecule.

Key words: AlI molecule, potential energy curves (PECs), core-valence correlation, spin-orbit coupling, multi-reference configuration interaction (MRCI)

中图分类号:  (Ab initio calculations)

  • 31.15.A-
33.70.Ca (Oscillator and band strengths, lifetimes, transition moments, and Franck-Condon factors) 31.15.aj (Relativistic corrections, spin-orbit effects, fine structure; hyperfine structure)