高师理科学刊2025，Vol.45Issue(9)：43-50,8.DOI:10.3969/j.issn.1007-9831.2025.09.007
AsCl分子光谱性质理论研究
Theoretical study on the spectral properties of AsCl molecular
摘要
Abstract
The electronic structures of 34 Λ-S electronic states corresponding to the three lowest dissociation limits of the AsCl molecule were systematically calculated using the high-precision multi-reference configuration interaction(MRCI)method.To improve calculation accuracy,Davidson correction(+Q),core-valence electron correlation effects(CV),and spin-orbit coupling effects(SOC)were simultaneously incorporated.Based on the energy data obtained from MRCI calculations,the potential energy curves(PECs)of the corresponding 34 Λ-S electronic states were plotted.The spectral constants of the bound states were computed via numerical methods,and the results exhibited agreement with the experimental data.The electric dipole moments(DMs)of the Λ-S electronic states were further calculated to analyze their variation patterns with internuclear distance.The interaction mechanisms between the 31 Π,11 Δ and 11+Σ states were revealed based on the spin-orbit coupling matrix elements.Finally,transitions from multiple excited states to the ground state,transition dipole moments(TDMs),Franck-Condon factors(FCFs),and radiative lifetimes were accurately determined,establishing a reliable theoretical foundation for investigating the spectroscopic properties of the AsCl molecule.关键词
AsCl分子/势能曲线/光谱常数/电偶极矩/跃迁性质Key words
AsCl molecule/potential energy curve/spectroscopic constants/electric dipole moment/transition properties分类
数理科学引用本文复制引用
贾家梁,刘晓华,张健,桑纪群,李瑞..AsCl分子光谱性质理论研究[J].高师理科学刊,2025,45(9):43-50,8.基金项目
黑龙江省省属高等学校基本科研业务费科研项目(145409122,145409332) （145409122,145409332）
齐齐哈尔大学研究生创新科研项目(QUZLTS_CX2024015) （QUZLTS_CX2024015）
