An Accurate Calculation of Potential Energy Curves and Transition Dipole Moment for Low-Lying Electronic States of CO  

作　　者：芦鹏飞 闫磊 俞重远 高玉峰 高涛 

机构地区：[1]Key Laboratory of Information Photonics and Optical Communications (Beijing University of Posts and Telecommunications), Ministry of Education [2]Institute of Atomic and Molecular Physics, Sichuan University

出　　处：《Communications in Theoretical Physics》2013年第2期193-198,共6页理论物理通讯（英文版）

基　　金：Project Supported by the Fundamental Research Funds for the Central Universities and the National Natural Science Foundation of China under Grant No. 61102024

摘　　要：In this paper, potential energy curves for the X1∑＋, a3П, a＇∑＋, da△, A1П and I∑- states of CO have been calculated using complete active space se1f-consistent field and multi-reference configuration interaction methods. The calculations have been performed at 108 nuclear separations from 0.7 to 4.0 A by the aug-cc-PVSZ basis set. Spectroscopic constants for the six low-lying electronic states are found in good agreement with experimental data. The vibrational states of the X1∑＋ and A1П states are also calculated, which are reliable and accurate by comparison with the experimental data and the other theoretical values. The transition dipole moment （TDM） shows that the TDM of the two states （X1∑＋→A1П）are reduced strongly with increase of bond length.

关 键 词：potential energy curves transition dipole moment electronic state 

分 类 号：O561[理学—原子与分子物理]