Configuration interaction study on low-lying states of AlCl molecule

• 作者: Xiao-Ying Ren Zhi-Yu Xiao Yong Liu Bing Yan
• 来源期刊: 中国物理B（英文版）
• 年，卷（期）: 2021,（5）
• 所属期刊栏目: ATOMIC AND MOLECULAR PHYSICS
• 页码范围: 360-368
• 页数: 9页
• 语种: 英文
• DOI: 10.1088/1674-1056/abd46a

摘要

High-level ab initio calculations of the A-S states for aluminum monoiodide (AlCl) molecule are performed by uti-lizing 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 A-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 prop-erties 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.