Low-lying electronic states of aluminum monoiodide  

作　　者：Xiang Yuan Shuang Yin Yi Lian Pei-Yuan Yan Hai-Feng Xu Bing Yan 袁翔;阴爽;连艺;颜培源;徐海峰;闫冰(Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy (Jilin University), Institute of Atomic and Molecular Physics,Jilin University)

机构地区：[1]Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy (Jilin University), Institute of Atomic and Molecular Physics,Jilin University

出　　处：《Chinese Physics B》2019年第4期150-156,共7页中国物理B（英文版）

基　　金：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);the Natural Science Foundation of Jilin Province,China(Grant Nos.20180101289JC)

摘　　要：High-level ab initio calculations of aluminum monoiodide(AlI) molecule are performed by utilizing the multireference 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 24 ? 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.High-level ab initio calculations of aluminum monoiodide(AlI) molecule are performed by utilizing the multireference 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 24 ? 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) 

分 类 号：O4[理学—物理]