Ab initio方法研究^(40)Ca^(35)Cl分子的自旋轨道耦合效应和跃迁性质  

Ab initio approach study on spin-orbit coupling effect and transition properties of ^(40)Ca^(35)Cl

作　　者：杨全顺 杨彦广[1] 方明[1] 万明杰 YANG Quan-Shun;YANG Yan-Guang;FANG Ming;WAN Ming-Jie(Hypervelocity Aerodynamics Institute of China,Aerodynamics Research and Development Center,Mianyang 621000,China;Yibin University,School of Physics and Electronic Engineering,Yibin 644007,China)

机构地区：[1]中国空气动力研究与发展中心超高速空气动力研究所,绵阳621000 [2]宜宾学院物理与电子工程学院,宜宾644007

出　　处：《原子与分子物理学报》2021年第4期1-6,共6页Journal of Atomic and Molecular Physics

摘　　要：本文研究了^(40)Ca ^(35)Cl分子低态的自旋轨道耦合分裂以及获得更精确的光谱常数和更高的激发态.以从头算理论为基础,使用多参考组态相互作用方法获得了该分子的势能曲线和自旋轨道分裂,之后求解径向一维薛定谔方程获得光谱常数.得到了^(40)Ca ^(35)Cl分子7个Λ-S低电子态的势能曲线和永久偶极矩,以及A^(2)Π→2Σ+,1^(2)Δ和C 2Π→2Σ+,1^(2)Δ跃迁的跃迁偶极矩,得到的光谱常数(不管是考虑了自旋轨道耦合(SOC)还是没有考虑SOC)与实验值非常符合,且要好于之前的理论计算结果.值得注意的是,目前的计算还首次得到了C ^(2)Π→^(2)Σ+,12Δ跃迁的跃迁性质,为之后实验观察^(40)Ca ^(35)Cl分子的高激发态光谱和跃迁性质提供有益的理论参考.The spin orbit coupling of ^(40)Ca^(35)Cl molecule in lowest state is studied, and more accurate spectral constants and higher excited states are obtained. Based on the ab initio theory, the potential energy curve and spin orbit splitting of ^(40)Ca^(35)Cl molecule are obtained by using the multi-reference configure interactive, and then the spectral constants are obtained by solving the radial one-dimensional Schr dinger equation. The potential energy curves and permanent dipole moments of seven Λ-S lowest electronic states of ^(40)Ca^(35)Cl molecule, as well as the transition dipole moments of A^(2) Π → ^(2) Σ ^(+) , 1 ^(2) Δ and C^( 2) Π → ^(2) Σ + , 1 2 Δ transitions are obtained. The obtained spectral constants (whether spin-orbit coupling (SOC ) is considered or not ) are in good agreement with the experimental values and better than the previous theoretical results. It is worth noting that the transition properties of C ^(2) Π → ^(2) Σ + , 1 ^(2) Δ transition are obtained for the first time. It provides a theoretical reference for the observation of the high excited state spectrum and transition properties of ^(40)Ca^(35)Cl.

关 键 词：势能曲线 自旋轨道耦合 光谱常数 

分 类 号：O561[理学—原子与分子物理]