Studies on Microdynamics of the Reaction Between HO2and Methane with Direct Ab Initio

Abstract

Abstract: The ab initio direct dynamics method at the B3LYP/6-311+G^**level is employed to studythe HO₂ion reaction CH₄+ HO₂- CH₃+ H₂O₂on a wide temperature range 300-2000 K.The barrier heights obtained for the forward CH₄+ HO₂- CH₃+ H₂O₂and reverse reactions CH₃+H₂O₂- CH₄-HO₂are 11. 83 and 102. 90 kJ/mol, respectively. Comparing with one recent experiment. The ratio of k_cvt/sct/k_exptis within the range 1. 08-2. 85. We can expect that the predicted values at the high temperature are reliable.

Key words: Peroxide(HO₂), Methane, Ab initio, Rate constants, Kinetic analysis

CLC Number:

O641

TrendMD:

CUI Cao-Xiang, LU Wen-Cai, LI Ze-Sheng, SUN Jia-Zhong. Studies on Microdynamics of the Reaction Between HO₂and Methane with Direct Ab Initio[J]. Chem. J. Chinese Universities, 2003, 24(5): 872.

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Studies on Microdynamics of the Reaction Between HO₂and Methane with Direct Ab Initio

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