理论研究OH^(+)离子电子态光谱及跃迁性质  

Theoretical Study of Electronic States Spectrum and Transition Property of OH^(+)

作　　者：王兴炜 宋晓书[1] WANG Xingwei;SONG Xiaoshu(School of Physics and Electronic Science,Guizhou Normal University,Guiyang,Guizhou 550025,China)

机构地区：[1]贵州师范大学物理与电子科学学院,贵州贵阳550025

出　　处：《计算物理》2021年第6期729-734,共6页Chinese Journal of Computational Physics

基　　金：国家自然科学基金(11264008);贵州省科技厅(黔科合平台人才[2018]5769)资助项目。

摘　　要：采用高精度的内收缩多参考组态相互作用方法(icMRCI)计算OH^(+)离子基态和低激发态的势能曲线和A^(3)П-X^(3)Σ^(-)跃迁体系的跃迁偶极矩。计算过程中考虑了能量的Davidson修正(+Q)效应和标量相对论修正。根据势能曲线,通过求解核的一维Schrödinger方程得到OH^(+)的光谱参数。通过计算A^(3)П-X^(3)Σ^(-)体系的跃迁偶极矩研究这一跃迁体系的Einstein系数、F-C因子。研究了A^(3)П(ν'=0~6)态的跃迁辐射寿命,结果显示其数量级为10^(-6) s。A highly accuracy internally multi-reference configuration interaction method(icMRCI)was used to calculate potential curves of low-lying electronic states and transition dipole moment of A^(3)П-X^(3)Σ^(-)system for OH^(+)ion.Davidson correction(MRCI+Q)of energy and scalar relativistic effect were considered in the calculation.Based on potential energy curves of low-lying electronic states spectroscopic parameters were determined by solving one-dimensional radial Schrödinger equation of nuclear motion.Einstein coefficient and F-C factor of A^(3)П-X^(3)Σ^(-)transition system are calculated by using the transition dipole moment.Moreover,radiative lifetimes of A^(3)П(ν'=0-6)vibration states were studied.It shows that the radiative lifetimes are of the order of 10^(-6) s.

关 键 词：势能曲线 Einstein系数 F-C因子 辐射寿命 

分 类 号：O561.3[理学—原子与分子物理]