Theoretical Studies on Reaction Mechanism of CH4 and N+2 Reaction

Chem. J. Chinese Universities ›› 2010, Vol. 31 ›› Issue (10): 2015.

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Theoretical Studies on Reaction Mechanism of CH4 and N+2 Reaction

WANG Lei1, LIU Hui-Ling1, YANG Guang-Hui2, HUANG Xu-Ri1*

1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, China;
2. Jilin Provincial Institute of Education, Changchun 130022, China

Received:2010-04-07 Online:2010-10-10 Published:2010-10-10
Contact: HUANG Xu-Ri. E-mail: huangxr@jlu.edu.cn
Supported by:
国家自然科学基金(批准号: 20773048)资助.

Abstract

Abstract: In Titan atmosphere the reaction of CH4 and N+2 plays an important role. The theoretical study of the reaction potential energy surface information of the reaction of CH4 and N+2 with modern quantum chemistry theory gave four possible reaction channels. In all the reaction paths, if the reactants possess high energy, then path P2(1), path P2(2) and path P3 will be the dominated paths, and the products should be (CH3+N2H+) for P2 and (CH+3+N2+H) for P3. However, if the reactants have less energy, then path P1, path P2(1) and path P2(2) will be dominant and the product obtained may be P1(CH+4+N2) and P2(CH3+N2H+).

Key words: Methane, N+2, Reaction mechanism

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WANG Lei, LIU Hui-Ling, YANG Guang-Hui, HUANG Xu-Ri*. Theoretical Studies on Reaction Mechanism of CH4 and N+2 Reaction[J]. Chem. J. Chinese Universities, 2010, 31(10): 2015.

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Theoretical Studies on Reaction Mechanism of CH4 and N+2 Reaction

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