B^3Σ_u^- X^3Σ_g^- transition in selenium dimer:ab initio multireference configuration interaction calculations  

作　　者：闫冰 刘立莉 魏长立 郭晶 张玉娟 

机构地区：[1]Institute of Atomic and Molecular Physics,Jilin University [2]Changchun Institute of Optics,Fine Mechanics and Physics,Chinese Academy of Sciences

出　　处：《Chinese Physics B》2011年第4期228-234,共7页中国物理B（英文版）

基　　金：supported by the National Natural Science Foundation of China (Grant No.10604022);Chinese National Fusion Project for ITER (Grant No.2010GB104003);the Fundamental Research Funds for the Central Universities (Grant No.200903369)

摘　　要：Theoretical investigation of low-lying electronic states and B3~u B3∑u^-X3∑g^-transition properties of selenium dimer using size-extensivity singly and doubly excitation multireference configuration interaction theory with nonrelativistic all-electron basis set and relativistic effective core potential plus its split valence basis set is presented in this paper. The spectroscopic constants of ten low-lying A-S bound states have been obtained and compared with experiments. Spin-orbit calculations for coupling between B3∑u^ sates and repulsive 1Лu, 5Лu states have been made to interpret the predissociation mechanisms of the B3∑u^- state. The lifetimes of B3∑u^-（v= 0 - 6） have been calculated with scalar relativistic effects included or excluded, respectively, and reasonably agree with experimental values.Theoretical investigation of low-lying electronic states and B3~u B3∑u^-X3∑g^-transition properties of selenium dimer using size-extensivity singly and doubly excitation multireference configuration interaction theory with nonrelativistic all-electron basis set and relativistic effective core potential plus its split valence basis set is presented in this paper. The spectroscopic constants of ten low-lying A-S bound states have been obtained and compared with experiments. Spin-orbit calculations for coupling between B3∑u^ sates and repulsive 1Лu, 5Лu states have been made to interpret the predissociation mechanisms of the B3∑u^- state. The lifetimes of B3∑u^-（v= 0 - 6） have been calculated with scalar relativistic effects included or excluded, respectively, and reasonably agree with experimental values.

关 键 词：potential energy curve LIFETIME spin-orbit coupling selenium dimer 

分 类 号：O561[理学—原子与分子物理]