Reaction of NH(3Σ-) radical with C2H4:: A theoretical study

被引：3
|
作者：
Du, Benni [1 ]
Zhang, Weichao [1 ]
Mu, Lailong [1 ]
Feng, Changjun [1 ]
机构：
[1] Xuzhou Normal Univ, Coll Chem & Chem Engn, Xuzhou 221116, Jiangsu, Peoples R China
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2007年 / 816卷 / 1-3期
关键词：
triplet NH; ethylene; potential energy surface; DFT; reaction mechanism;
D O I：
10.1016/j.theochem.2007.03.034
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 radical-molecule reaction between the imino radical (NH((3)Sigma(-))) and C2H4 plays a very important role in atmospheric chemistry. A systematic theoretical study of the reactions of NH((3)Sigma(-)) with C2H4 has been carried out. Both the singlet and triplet potential energy surfaces (PESs) for the gas-phase reaction between NH((3)Sigma(-)) and C2H4 have been investigated by means of G3133 and G2M (CC, MP2) levels of theory using the B3LYP/6-31G(d) and B3LYP/6-31 1++G(3df,2p) geometries, respectively. The minimum energy crossing point (MECP) between the triplet and singlet potential energy surfaces is found with the B3LYP/6-31 1++G(3df,2p) level. It is revealed that the products of H + CH2CHNH 11) and CH4 + HNC are dominant on the triplet and singlet potential energy surfaces, respectively. (C) 2007 Elsevier BN. All rights reserved.
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页码：21 / 29
页数：9
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