用变分过渡态理论研究CH_3SiH_3+H→CH_3SiH_2+H_2反应动力学  

Theoretical Studies on CH_3SiH_3+H→CH_3SiH_2+H_2 Reaction with the Variational Transitional State Theory

作　　者：张庆竹[1] 刘传朴[1] 王少坤[1] 谢新记[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1期20-24,共5页化学物理学报（英文）

摘　　要：用变分过渡态理论对ＣＨ３ＳｉＨ３与Ｈ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；计算了温度在２９８—１７００Ｋ内反应的速率常数和穿透系数。结果表明，在室温下，变分对于此反应影响较大，隧道效应特别明显，计算得到的速率常数和实验值符合得很好。The abstract reaction of CH_3SiH_3, with H has been studied by using the 'direct dynamics' method of variational transition--state theory, Which is based on the information on geometries, frequencic and energies calculated by ah initio along the minimum energy path. The rate constants and transmision coefficients were calculated for the temperature range 298 - 1700K. The result indicates that the variational effect on this reaction is great and the tunneling effect is very obvious at room temperature. The rate constants calculated match Well with the experimental value.

关 键 词：变分过渡态 速率常数 CH3SiH3 H 抽提反应动力学 

分 类 号：O643.1[理学—物理化学]