Configuration interaction study on low-lying states of AlCl molecule  

作　　者：Xiao-Ying Ren Zhi-Yu Xiao Yong Liu Bing Yan 任笑影;肖志宇;刘勇;闫冰(Institute of Atomic and Molecular Physics,Jilin University,Changchun 130012,China)

机构地区：[1]Institute of Atomic and Molecular Physics,Jilin University,Changchun 130012,China

出　　处：《Chinese Physics B》2021年第5期320-327,共8页中国物理B（英文版）

基　　金：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);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).

摘　　要：High-level ab initio calculations of theΛ-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 13Λ-S states and 24Ωstates 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 

分 类 号：TQ133.1[化学工程—无机化工]