原子与分子物理学报2024，Vol.41Issue(3)：53-59,7.DOI:10.19855/j.1000-0364.2024.031008
C2+(X4Σg-,14Σu+)离子体系解析势能函数、光谱常数和振动能级研究
Study on the analytical potential energy function,spectroscopic parameters and vibrational energy levels for C2+(X4Σg-,14Σu+)
陈治础 1岳现房 2孟凡华 2满忠晓1
作者信息
- 1. 曲阜师范大学物理工程学院,曲阜 273165
- 2. 济宁学院物理科学与智能工程学院,曲阜 273155
- 折叠
摘要
Abstract
The potential energy curves of C2+(X4Σg-,14Σu+)are combined with aug-cc-pV6Z(AV6Z)base group calculated using the Davidson correction and relativistic effect are considered in the calculation process.The results are extrapolated to the limit of complete basis set(CBS).The fitting potential energy curves by the Murrell-Sorbie function and least square method are in good agreement with the ab initio results,and the ana-lytical potential energy function(APEF)is obtained.Based on APEF,the dissociation energy De,equilibrium distance Re and spectroscopic parameters ωe,ωexe,Be,αe of C2+(X4Σg-,14Σu+)are calculated.The results are in good agreement with the experimental and other theoretical calculated values.By solving the Schrödinger equation of diatomic molecular nucleus motion,vibrational energy levels of C2+(X4Σg-,14Σu+)at j=0 are ob-tained.The inertial rotation constant Bv and 6 centrifugal distortion constants Dv,Hv,Lv,Mv,Nv,Ov corre-sponding to each vibration state are calculated.The vibration energy levels are plotted.It can provide data refer-ence for further research work.关键词
解析势能函数/光谱常数/振动能级Key words
Analytical potential energy function/Spectroscopic parameter/Vibration energy levels分类
数理科学引用本文复制引用
陈治础,岳现房,孟凡华,满忠晓..C2+(X4Σg-,14Σu+)离子体系解析势能函数、光谱常数和振动能级研究[J].原子与分子物理学报,2024,41(3):53-59,7.
