O（^3P）与C2H2反应机理的量子化学研究  

Quantum Chemical Study on Mechanism of Reaction between O (3P) and C2 H2

作　　者：孟庆喜[1] 张金生[1] 申伟[1] 罗小玲[1] 李明[1] 

机构地区：[1]西南师范大学化学化工学院,重庆400715

出　　处：《西南师范大学学报（自然科学版）》2005年第3期495-499,共5页Journal of Southwest China Normal University(Natural Science Edition)

基　　金：重庆市应用基础研究资助项目(20027473).

摘　　要：用量子化学计算方法对O(3P)与C2H2的反应进行了研究.在HF/6311++G(d,p),HF/6311++G(3df,3pd),MP2/6311++G(d,p)和MP2/6311++G(3df,3pd)计算水平上,优化了反应势能面上各驻点的几何结构.通过内禀反应坐标(IRC)计算和振动分析,对反应过渡态进行了确认,并确定了反应机理.By means of quantum chemical study, the reaction between O((~3P)) and C_2H_2 was studied. All the geometries at the critical points of the potential surface were completely optimized at the HF/6-311++G(d,p), HF/6-311++(3df,3pd), MP2/6-311++G(d,p) and MP2/6-311++G(3df,3pd) computational levels. All tranistion states are verified by the internal reaction coordinate calculations and the vibrational analysis. The mechanism of the reaction is confirmed.

关 键 词：自由基O(^3P) 乙炔(C2H2) 反应机理 MP2方法 

分 类 号：O643.12[理学—物理化学]