A theoretical study on nonadiabatic trapping models of the reaction NH+H⇆N+H2

被引：0

作者：

Yin, SX ^{[1
]}

Wang, Y ^{[1
]}

Feng, WL ^{[1
]}

机构：

[1] Beijing Normal Univ, Dept Chem, Beijing 100875, Peoples R China

来源：

CHINESE CHEMICAL LETTERS | 1999年 / 10卷 / 03期

关键词：

intrinsic reaction coordinate (IRC); unified statistical theory (UST); nonadiabatic trapping model; thermal rate constant;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The properties of nonadiabatic trapping models of the reaction NH+H <->N+H-2 are investigated in a collinear model as well as a non-collinear thermal reaction on the basis of the intrinsic reaction coordinate (IRC) information obtained by ab initio calculations at QCISD/6-311G** level. Using the unified statistical theory fornonadiabatic trapping models, the thermal rare constants over the temperature range of 2000-3000K are computed which are in excellent agreement with the experiment results.

引用

页码：207 / 208

页数：2

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