Low-lying electronic states of aluminum monoiodide

• 来源期刊: 中国物理B（英文版）
• 关键词: AlI molecule potential energy curves (PECs) core-valence correlation spin-orbit coupling multi-reference configuration interaction (MRCI)
• 年，卷（期）: 2019,（4）
• 页码范围: 150-156
• 页数: 7页
• 语种: 英文
• DOI: 10.1088/1674-1056/28/4/043101

摘要

High-level ab initio calculations of aluminum monoiodide (AlI) molecule are performed by utilizing the multi-reference 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 A-S states and 24 Ω 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 A-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.