物理化学学报2008，Vol.24Issue(11)：2083-2088,6.
气相中Y+活化CS2中的C—S键
C-S Activation of CS2 by Y+ in Gas Phase
摘要
Abstract
The reaction of Y+ with CS2, which was selected as the representative system of the reactions of second-row transition metal ions with CS2, was investigated using density functional theory (DFT) with the Stuttgart pseudo potentials and corresponding basis sets for Y+ and the standard 6-311+G(2d) basis sets for C and S atoms. Single-point UCCSD(T) energy calculations were carded out for each stationary point. The object of this investigation was the elucidation of the reaction mechanism. The result shows that the reaction mechanism between yttrium ion and CS2 is an insertion-elimination mechanism. Intersystem crossing may occur in the reaction of Y+ with CS2 and a minimum energy crossing point has been found. All theoretical results are in line with early experiments.关键词
势能面/反应机理/能量最低势能面交叉点Key words
Potential energy surface/Reaction mechanism/Minimum energy crossing point分类
化学化工引用本文复制引用
高立国,宋小利,陈晓霞,王永成..气相中Y+活化CS2中的C—S键[J].物理化学学报,2008,24(11):2083-2088,6.基金项目
榆林市政府-榆林学院(07YK16,JG0705)资助项目 （07YK16,JG0705）
