icMRCI+Q理论研究Cl2+离子 X2Πg和A2Πu态的光谱性质  

icMRCI+Q study on spectroscopic properties of the X2Πg and A2Πu states of the Cl2+ cation

作　　者：邢伟 孙金锋[1] XING Wei;SUN Jin-Feng(School of Materials Science and Engineering,Henan University of Science and Technology,Luoyang 471023,China;College of Physics and Electronic Engineering,Xinyang Normal University,Xinyang 464000,China)

机构地区：[1]河南科技大学材料科学与工程学院,洛阳471023 [2]信阳师范学院物理电子工程学院,信阳464000

出　　处：《原子与分子物理学报》2019年第3期406-412,共7页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(61275132,11274097)

摘　　要：利用考虑Davidson修正的内收缩多参考组态相互作用(icMRCI+Q)方法结合相关一致基组aug-cc-pV6Z计算了Cl^2+离子X^2Πg和A^2Πu态及其它们所产生的4个Ω态的势能曲线.为了提高势能曲线的可靠性和精确性,计算中考虑了旋轨耦合效应、核价相关和标量相对论修正.基于得到的势能曲线,获得了X^2Πg、A^2Πu态和4个Ω态的光谱常数和振动能级,与已有的实验结果非常符合.分析表明首次报道的A^2Πu,1/2态的光谱常数以及X^2Πg,A^2Πu,A^2Πu,3/2和A^2Πu,1/2态的振动能级也应是可靠的.The potential energy curves of 2Λ-S(X^2Πg and A^2Πu)and 4Ω(X2Πg,3/2,X2Πg,1/2,A^2Πu,3/2,and A^2Πu,1/2)states of Cl^2+cation are calculated using the internally contracted multireference configuration interaction plus the Davidson modification(icMRCI+Q)approach with the aug-cc-pV6 Z basis set.To improve the reliability and accuracy of the potential energy curves,the spin-orbit coupling effect,core-valence correlation and scalar relativistic corrections are taken into account.Based on these potential energy curves,the spectroscopic parameters and vibrational levels are determined for the 2Λ-S and 4Ωstates.The computed spectroscopic constants of X2Πg,X2Πg,3/2,X2Πg,1/2,and A^2Πu,3/2 states and the vibrational levels of X2Πg,3/2 and X2Πg,1/2 states are all in agreement with the available experimental data.The spin-orbit coupling effect on the spectroscopic parameters and vibrational levels is evaluated.The spectroscopic parameters of A^2Πu,1/2 state and vibrational levels of the X2Πg,A^2Πu,A^2Πu,3/2,and A^2Πu,1/2 states first reported in this paper can be considered to be very reliable.

关 键 词：光谱常数 自旋轨道耦合 icMRCI+Q 振动能级 

分 类 号：O561[理学—原子与分子物理]