Ab initio study of the reaction mechanism between  NH2(X^2B1)and C2H4

Acta Chimica Sinica ›› 2001, Vol. 59 ›› Issue (4): 486-491. Previous Articles Next Articles

Original Articles

NH2(X^2B1)与C2H4反应机理的从头算研究

杨光辉;张红星;唐敖庆

吉林大学理论化学研究所.长春(130023);吉林大学理论化学与计算国家重点实验室

发布日期:2001-04-15

Ab initio study of the reaction mechanism between NH2(X^2B1)and C2H4

Yang Guanghui;Zhang Hongxing;Tang Aoqing

Jilin Univ, Inst Theoret Chem.Changchun(130023)

Published:2001-04-15

Abstract

The mechanism of addition and hydrogen abstraction reactions between NH2(X^2B1) and C2H4 has been investigated using ab initio calculation at MP2/6- 311G^** level of theory. The transition states of the two reaction paths are obtained and verified by vilbration analysis and IRC calculations. The barriers and classic rate constants of the two reactions from 1500K to 2000K were calculated and compared with experimental data. The results show that addition reaction is dominant reaction channel. The information along the two reaction paths was gained.

Key words: AMINO GROUP, ETHYLENE, REACTION MECHANISM, AB INITIO CALCULATION

CLC Number:

O641

Cite this article

Yang Guanghui;Zhang Hongxing;Tang Aoqing. Ab initio study of the reaction mechanism between NH2(X^2B1)and C2H4[J]. Acta Chimica Sinica, 2001, 59(4): 486-491.

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NH2(X^2B1)与C2H4反应机理的从头算研究

Ab initio study of the reaction mechanism between NH2(X^2B1)and C2H4

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