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
收藏
页码：452 / 456
页数：5
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