B_2N_2分子结构与性质的理论研究  

Theoretical study of structure and property for B_2N_2 molecule

作　　者：黄辉[1] 李权[1] 

机构地区：[1]内江师范学院教务处,四川内江641112

出　　处：《化学研究与应用》2006年第6期716-718,共3页Chemical Research and Application

摘　　要：The equilibrium geometrical optimizations and frequency calculation on B2N2 molecule in the singlet have been made at B3LYP/6-311+G*and CCSD/6-311+G*levels,respectively.The seven stable equilibrium structures were obtaind. The rhombus D2h structure of BNBN is the most stable and its electronic state is1A.g.The equilibrium geometrical optimizations and frequency calculation on B2N2 molecule in the singlet have been made at B3LYP/6-311 ＋ G ＊ and CCSD/6 -311 ＋ G＊ levels,respectively. The seven stable equilibrium structures were obtaind. The rhombus D2b structure of BNBN is the most stable and its electronic state is^1Aog.

关 键 词：B2N2 单重态 B3LYP 

分 类 号：O641.12[理学—物理化学]