Theoretical Studies on Mechanism of NH2(X2B1) and CH4

Chem. J. Chinese Universities ›› 2002, Vol. 23 ›› Issue (12): 2344.

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Theoretical Studies on Mechanism of NH₂(X²B₁) and CH₄

SUN Ren-An^1,2, JIN Fei¹, SUN Yan-Bo², TAO Zhan-Liang¹, HAN Ke-Li³

1. Department of Chemistry, Liaoning Normal University, Dalian 116029;
2. State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023;
3. State Key Lab of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, CAS, Dalian 116023, China

Received:2002-06-20 Online:2002-12-24 Published:2002-12-24

Abstract

Abstract: The mechanisms of the reaction NH₂+CH₄→NH₃+CH₃, NH₂+CH₄→CH₃NH₂+H have been studied at B3LYP/6-311G^* level of density functional theory. The transition states of the two reaction paths are obtained and verified by the analysis of vibration and internal reaction coordinate(IRC). Furthermore, we obtained the energy barriers of two reactions with QCISD(T)/6-311G^* and are corrected by zero-point energy. The information along the two reaction paths was gained. It is found that the reaction NH₂+CH₄→NH₃+CH₃ is main reaction pathway.

Key words: Density functional theory, Reaction Mechanism, NH₂(X²B₁), CH₄

CLC Number:

O641

TrendMD:

SUN Ren-An, JIN Fei, SUN Yan-Bo, TAO Zhan-Liang, HAN Ke-Li . Theoretical Studies on Mechanism of NH₂(X²B₁) and CH₄[J]. Chem. J. Chinese Universities, 2002, 23(12): 2344.

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Theoretical Studies on Mechanism of NH₂(X²B₁) and CH₄

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