Structural, Spectroscopic and Vibrational Properties for Low-Lying Electronic States of LiCl  

作　　者：曹耀峰 高玉峰 高涛 

机构地区：[1]Institute of Atomic and Molecular Physics, Sichuan University

出　　处：《Communications in Theoretical Physics》2013年第11期593-600,共8页理论物理通讯（英文版）

摘　　要：A multireference configuration interaction （MRCI） study has been carried out on the LiCl molecule. The potential energy has been calculated over a wide range of internuclear separation for the 21 low-lying electronic states of the LiCl molecule dissociating into Li （^2S, ^2p, ^3S）＋Cl （^2p）. The （4）^1∑^＋, （3）∏, 1-3^3∑^＋, 1-3^3∏, 1,3Δ, ^1,3∑^-, （5）^1∑^＋,（4）^3∑^＋, （4）^3∏, （4）^3∏ excited states are studied for the first time in theory. Molecular spectroscopic constants .（Re, De,ωe, ωeΧe,Be and αe） have been derived for the 9 bound states （X^1∑^＋, （3）^1∑^＋, （2）^3∑^＋, ^1,3Δ, ^1,3∑^-, （4）^∏, （4）^3∏） with a regular shape, and the spectroscopic constants of ground states X^1 ∑^＋ are in good agreement with available experimental and theoretical values. The relative differences between experimental values and our values for Re, De, ωe, ωeΧe, Be and α3 are 1.02%, 0.60%, 1.72%, 9.46%, 2.0%, and 0.75%, respectively. Moreover, vibrational levels of 9 bound states, which have not been investigated experimentally, are computed.

关 键 词：multireference configuration interaction （MRCI） low-lying excited states LiCl molecule molecular Constant vibrational level 

分 类 号：O561[理学—原子与分子物理]