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Theoretical Studies on CH3SiH3+H→CH3SiH2+H2 Reaction with the Variational Transitional State Theory
Zhang Qingzhu, Liu Chuanpu, Wang Shaokun, Xie Xinji, Gu Yueshu
School of Chemistry,State Key Laboratory of Crystal Materials,Shandong University,Jinan 250100
Abstract:
The abstract reaction of CH3SiH3 with H has been studied by using the“direct dynamics”method of 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 rate constants and transmission 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.
Key words:  Variational transition state  Tunneling effect,Rate constants
FundProject:
用变分过渡态理论研究CH3SiH3+H→CH3SiH2+H2反应动力学
张庆竹, 刘传朴, 王少坤, 谢新记, 顾月婌
山东大学化学学院,晶体材料国家重点实验室济南 250100
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。
关键词:  变分过渡态  隧道效应  速率常数
DOI:10.1088/1674-0068/13/1/20-24
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