中国物理B ›› 2011, Vol. 20 ›› Issue (4): 43101-043101.doi: 10.1088/1674-1056/20/4/043101
张玉娟1, 闫冰2, 刘立莉2, 魏长立2, 郭晶2
Yan Bing(闫冰)a)†, Liu Li-Li(刘立莉)a), Wei Chang-Li(魏长立)a), Guo Jing(郭晶)a),and Zhang Yu-Juan(张玉娟)b)
摘要: Theoretical investigation of low-lying electronic states and B3Σu-–X3Σg- 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 Λ-S bound states have been obtained and compared with experiments. Spin-orbit calculations for coupling between B3Σu- sates and repulsive 1Πu, 5Πu states have been made to interpret the predissociation mechanisms of the B3Σu- state. The lifetimes of B3Σu- (v=0~6) have been calculated with scalar relativistic effects included or excluded, respectively, and reasonably agree with experimental values.
中图分类号: (Electronic structure and bonding characteristics)