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Citation: Cao Xiao-Yan, Li Zong-He, Liu Ruo-Zhuang. State-selected Reaction Studies on H₂ + CN(n=0,1)→H + HCN[J]. Acta Physico-Chimica Sinica, ;1996, 12(03): 239-244. doi: 10.3866/PKU.WHXB19960310 shu

State-selected Reaction Studies on H₂ + CN(n=0,1)→H + HCN

1.
Department of Chemsitry,Beijing Normal University,Beijing 100875

Received Date: 25 July 1995
Available Online: 15 March 1996

In this paper, based on ab initio with gradient technique, the intrinsic reaction coordinate (IRC) of the reaction CN+H2→H+HCN has been traced by using numerical method. Along the IRC, the coupling constants between the IRC and vibrations ortho nal to it, and the vibrational frequencies have all been investigated. The theoretical rate constants for vibrationally excited reactants nCN =1 or nCN = 0 in the conventional transition state theory, variational transition state theory and with tunneling corrections have been calculated. They are in od agreement with experimental results. HCN(nCN=1, nCH=1)+H→CN+H2 reaction rate constants have also been calculated in this paper, and the theoretical results are for experimental reference only.
- Cyanide,
- Intrinsic reaction coordinate(IRC),
- Reaction rate constant,
- State-selected reaction
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State-selected Reaction Studies on H2 + CN(n=0,1)→H + HCN

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通讯作者: 陈斌, bchen63@163.com

State-selected Reaction Studies on H₂ + CN(n=0,1)→H + HCN