Quasiclassical trajectory study of the reaction NH（X3∑-）+H→N（4S）+H2

被引：0

作者：

徐立进

王学斌

严继民

孔繁敖

机构：

[1] State Key Laboratory of Molecular Reaction Dynamics

[2] Institute of Chemistry

[3] Chinese Academy of Sciences

[4] Beijing 100080

[5] China

来源：

Chinese Journal of Chemistry | 1998年 / 04期

关键词：

NH + H reaction; quasiclassical trajectory; potential energy surface; direct channel;

D O I：

暂无

中图分类号：

O641.1 [化学键理论];

学科分类号：

070304 ; 081704 ;

摘要：

The dynamics of the NH + H→N+H2 reaction has been investigated by means of the 3D quasiclassical trajectory approach by using the LEPS potential energy surface.The calculated rate coefficient is in good agreement with the experimental value.The reaction was found to occur via a direct channel.The product H2 has a cold excitation of rotational state,but has a reverse distribution of the vibrational state with a peak at v=1.Based on the potential energy surface and the trajectory analysis,the reaction mechanism has been explained successfully.

引用

页码：336 / 345

页数：10