Ab initio study on the dynamical properties of the hydrogen abstraction reaction NH2 + OH → NH + H2O

被引：0
|
作者：
Zhen-Feng Xu
De-Cai Fang
Xiao-Yuan Fu
机构：
[1]  Department of Chemistry,
[2] Beijing Normal University,undefined
[3] Beijing 100875,undefined
[4] China,undefined
[5]  Department of Applied Chemistry,undefined
[6] Beijing University of Chemical Technology,undefined
[7] Beijing 100029,undefined
[8] China,undefined
来源：
Theoretical Chemistry Accounts | 2000年 / 104卷
关键词：
Key words: Hydrogen abstraction – Dynamic property – Ab initio MO;
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摘要：
 The geometry of the transition state of the title reaction was optimized at the unrestricted Hartree–Fock, the spin-unrestricted second-order Møller–Plesset, and the spin-unrestricted quadratic configuration interaction with all single and double substitutions levels of theory. The changes in the geometry, the bound vibrational modes, and the potential energy along the minimum energy path are discussed. Variational transition-state theory rate constants calculated with the tunneling and curvature effect correction agree very well with the experimental values.
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页码：7 / 12
页数：5
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