BH2^＋与H2S反应机理的量子化学及电子密度拓扑研究  

Quantum chemical and topological study on the reaction mechanism of BH_2^+ with H_2S

作　　者：默丽欣[1] 曾艳丽[1] 赵影[2] 郑世钧[1] 孟令鹏[1] 

机构地区：[1]河北师范大学化学与材料科学学院计算量子化学研究所,河北石家庄050016 [2]河北农业大学,河北保定071001

出　　处：《计算机与应用化学》2008年第1期42-46,共5页Computers and Applied Chemistry

基　　金：国家自然科学基金(20573032);河北省自然科学基金(B2006000137)．

摘　　要：采用密度泛函方法B3LYP和耦合簇方法CCSD在6-311+G(d,p)条件中,研究BH_2^+与H_2S的气相离子-分子反应的微观反应机理。优化反应势能面上各驻点的几何构型,通过振动分析和IRC计算证实中间体和过渡态的真实性和相互连接关系。采用电子密度拓扑分析反应(1)进程中的若干关键点,讨论反应进程中化学键的断裂、生成和变化规律,找到了该反应的结构过渡区(结构过渡态)和能量过渡态。The mechanism for the gas phase ion-molecule reaction of BH2^＋ with H2S has been investigated by using the B3LYP/6-311 ＋ G（ d, p） and CCSD/6-311 ＋ G（ d, p） methods. The geometries of various stationary points were optimized. Intermediates and transition states were confirmed by vibration analysis. The cleavage and formation of the chemical bonds in the reaction path-way of reaction （ 1 ） have been discussed by the topological analysis of electronic density. The ＂structure transition states＂ and the ＂energy transition states＂ have been found in the channel of the reaction （ 1 ）.

关 键 词：反应机理 电子密度拓扑分析 结构过渡态 能量过渡态 

分 类 号：O641.121[理学—物理化学]