CP^+正离子低激发态的从头计算研究  

Ab Initio Study of the Low-lying Electronic States of the CP^+ Cation

作　　者：李传亮[1] 郑飞 周锐[1] 郭苗军 邱选兵[1] 季文海 史维新[1] 赖云忠[1] 魏计林[1] 

机构地区：[1]太原科技大学应用科学学院,山西太原030024 [2]中国石油大学(华东),信息与控制工程学院,山东青岛266580

出　　处：《量子光学学报》2017年第3期241-245,共5页Journal of Quantum Optics

基　　金：国家自然科学基金(11504256;U1610117;61675120);山西省高等学校科技创新项目(2015166);中国科学院时间频率基准重点实验室开放基金;精密光谱科学与技术国家重点实验室开放课题;晋城市科技攻关项目(批准号:1201501004-22);山西省高等学校创新人才支持计划;山西省回国留学人员科研资助项目(2016-096)

摘　　要：基于相关一致基组aug-cc-pcV5Z,采用内收缩多参考组态相互作用方法对CP^+正离子5个Λ-S态(X^3Π,A^3Σ^-,a^1Π,b^1Σ^+和c^1Σ^-)以及考虑了自旋-轨道耦合效应后两个三重态(X^3Π,A^3Σ^-)分裂的五个Ω态的势能曲线做了从头计算。通过求解核运动的径向薛定谔方程,获得了这些电子态的光谱常数(T_e,R_e,ω_e,ω_eχ_e,B_e,α_e,D_e)。最后,对b^1Σ^+-a^1Π和A^3Σ^--X^3Π跃迁特性进行了讨论,并给出了它们跃迁偶极矩、Franck-Condon因子、辐射寿命τ。Based on consistent basis set aug-cc-pcV5 Z,the potential curves of the five low-lying electronic states（X-3Π,A-3Σ--,a-1Π,b-1Σ-＋ and c-1Δ）of CP＋cation have been calculated with the internally contracted multi-reference configuration interaction approach.With the inclusion of Spin-Orbit coupling effect,there are fiveΩstates generated from two triplet states.The spectroscopic parameters of these electronic states are obtained by fitting the ro-vibrational levels that are acquired by solving the ro-vibrational Schr9 dinger equation.Finally,the electronic transition dipole moment matrix elements,Franck-Condon factors,and radiative lifetimes of b-1Σ＋-a-1 Π and A-3Σ---X-3 Πare calculated and discussed as well.

关 键 词：CP+正离子 组态相互作用方法 光谱常数 旋轨耦合 

分 类 号：O561[理学—原子与分子物理]