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.
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)
