中国物理B ›› 2021, Vol. 30 ›› Issue (5): 53101-053101.doi: 10.1088/1674-1056/abd46a
Xiao-Ying Ren(任笑影), Zhi-Yu Xiao(肖志宇), Yong Liu(刘勇), and Bing Yan(闫冰)†
Xiao-Ying Ren(任笑影), Zhi-Yu Xiao(肖志宇), Yong Liu(刘勇), and Bing Yan(闫冰)†
摘要: 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.
中图分类号: (Ab initio calculations)