首 页  |  期刊简介  |  投稿须知  |  专家审稿  |  编者登陆  |  公告信息  |  联系我们  |  English
引用本文格式: xingwei,Sun Jin−Feng. icMRCI+Q study on spectroscopic properties of the X2Πg and A2Πu states of the Cl2+ cation [J]. J. At. Mol. Phys., 2019, 36: 406 (in Chinese) [邢伟,孙金锋. icMRCI+Q理论研究Cl2+离子X2Πg和A2Πu态的光谱性质 [J]. 原子与分子物理学报, 2019, 36: 406]
 
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
摘要点击 24  全文点击 12  投稿时间:2018-04-11  修订日期:2018-05-09
查看全文  查看/发表评论  下载PDF阅读器
DOI编号   
中文关键词   光谱常数  自旋轨道耦合  icMRCI+Q  振动能级
英文关键词   Spectroscopic parameters  Spin-orbit coupling  icMRCI+Q  Vibrational levels
基金项目   国家自然科学基金
作者单位E-mail
邢伟 1.河南科技大学材料科学与工程学院
2.信阳师范学院物理电子工程学院 
wei19820403@163.com 
孙金锋 河南科技大学材料科学与工程学院 jfsun@haust.edu.cn 
中文摘要
    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Cl2+离子X2Πg和A2Πu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X2Πg、A2Πu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A2Πu,1/2态的光谱常数以及X2Πg, A2Πu, A2Πu,3/2和A2Πu,1/2态的振动能级也应是可靠的.
英文摘要
    The potential energy curves of 2 Λ-S (X2Πg and A2Πu) and 4 Ω (X2Πg,3/2, X2Πg,1/2, A2Πu,3/2, and A2Πu,1/2) states of Cl2+ cation are calculated using the internally contracted multireference configuration interaction plus the Davidson modification (icMRCI+Q) approach with the aug-cc-pV6Z 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 2 Λ-S and 4 Ω states. The computed spectroscopic constants of X2Πg, X2Πg,3/2 , X2Πg,1/2, and A2Πu,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 A2Πu,1/2 state and vibrational levels of the X2Πg, A2Πu, A2Πu,3/2, and A2Πu,1/2 states first reported in this paper can be considered to be very reliable.

您是第 3012485 位访客
版权所有 @ 2006《原子与分子物理学报》编辑部
通讯地址:四川省成都市四川大学原子与分子物理研究所   邮编:成都 610065
电话:QQ: 3094757965  传真:  E-mail:jamp@scu.edu.cn
本系统由北京勤云科技发展有限公司设计