Ab initio study on the mechanism of the radical reaction NNH(2A′)+N(4S)→N2+NH(3Σ-)

被引：2

作者：

Xu, ZF ^{[1
]}

Sun, JZ ^{[1
]}

机构：

[1] Jilin Univ, Inst Theoret Chem, Changchun 130023, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 281卷 / 4-6期

基金：

中国国家自然科学基金;

关键词：

D O I：

10.1016/S0009-2614(97)01272-4

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The mechanism of the title reaction has been studied al the UHF, UMP2, UMP4(sdq) and UQCISD levels of theory with the 6-311G * * basis set. The results show that the hydrogen-atom abstraction path proceeds without potential energy barrier and the trans and cis nitrogen-atom abstraction reaction paths have quite small potential energy barriers. The heat of reaction calculated at the UQCISD level is -79.83 kcal/mol. Therefore, though the hydrogen-atom abstraction reaction is the most dominant reaction path, the nitrogen-atom abstraction reaction paths should be considered in high temperature reaction kinetics. (C) 1997 Elsevier Science B.V.

引用

页码：452 / 456

页数：5

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