Exploring the stereodynamics and microscopic mechanism of the O(3P) + CH4, CD4 --> OH + CH3, OD + CD3 combustion reactions
- Martínez, R. 1
- Enríquez, P.A. 1
- Puyuelo, M.P. 1
- González, M. 2
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1
Universidad de La Rioja
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2
Universitat de Barcelona
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ISSN: 0301-0104
Year of publication: 2015
Volume: 461
Pages: 98-105
Type: Article
More publications in: Chemical Physics
Abstract
The dynamics of the O(3P) + CH<inf>4</inf>(X1A<inf>1</inf>) → OH(X2π) + CH<inf>3</inf>(X2A″<inf>2</inf>) reaction and its isotopic variant with CD<inf>4</inf> was studied at several collision energies (E<inf>col</inf>) of experimental interest, using the quasiclassical trajectory (QCT) method on the ground potential energy surface (GHMS PES). This ab initio analytical PES, previously developed using the O-X-(CX<inf>3</inf>) pseudo-triatomic approximation, allowed us to perform an exhaustive dynamics study of these low reactive systems. Around 300 million of trajectories were calculated to simulate the conditions of the low and intermediate E<inf>col</inf> experiments. The results describe in detail scalar and vector properties and the reactive microscopic mechanism, obtaining a generally good agreement with the experiments. © 2015 Elsevier B.V. All rights reserved.