%A Xiao-Ying Ren(任笑影), Zhi-Yu Xiao(肖志宇), Yong Liu(刘勇), and Bing Yan(闫冰)
%T Configuration interaction study on low-lying states of AlCl molecule
%0 Journal Article
%D 2021
%J Chin. Phys. B
%R 10.1088/1674-1056/abd46a
%P 53101-053101
%V 30
%N 5
%U {https://cpb.iphy.ac.cn/CN/abstract/article_123500.shtml}
%8 2021-05-14
%X 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.