用变分过渡态理论对CH_3SiH_3+O反应体系的动力学研究  

Theoretical Studies on O and CH3SiH3 Reaction with the Variational Transitional State Theory

作　　者：张庆竹[1] 王少坤[1] 刘传朴[1] 张吉果[1] 茹淼焱[1] 顾月姝[1] 

机构地区：[1]山东大学化学学院,晶体材料国家重点实验室,济南250100

出　　处：《Chinese Journal of Chemical Physics》2000年第5期528-532,共5页化学物理学报（英文）

摘　　要：用变分过渡态理论对CH3 SiH3 与氧原子O的抽提反应进行了理论研究。利用从头算计算了反应体系的构型、振动频率和能量等信息 ,分析了此反应的反应机理 ;在 2 9810 0 0K计算了主要反应通道的速率常数。结果表明 ,在低温下 ,变分对于此反应影响较大 ,隧道效应较明显 ;The abstract reaction of CH 3SiH 3 with O has been studied by using variational transition-state theory, which is based on the information on geometries, frequencies and energies calculated by ab initio along the minimum energy path. The mechanism of this reaction has been revealed. The rate constants of the main path were calculated for the temperature range 298~1000K. The result indicates that the variational effect on this reaction is great and the tunneling effect is very obvious at lower temperature. The rate constants calculated match well with the experiment.

关 键 词：变分过渡态 速率常数 硅烷 氧 抽提反应 动力学 

分 类 号：O643.12[理学—物理化学] O627.41[理学—化学]