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2002-01-07

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Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/164276

Influence of collision energy on the dynamics of the reaction O(1D) + CH4(X1A 1) → OH(X2Π) + CH3(X2 A2'')

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https://doi.org/10.1039/b107719h

Abstract

We studied the effects of collision energy (ET) on the dynamics of the title reaction using the quasiclassical trajectory method on an analytical triatomic potential energy surface we had derived for this system. We compared the dependence of the scalar and two-vector properties of the reaction on ET with experimental data and obtained a quite good agreement. The results can be explained in terms of the coexistence of two microscopic reaction mechanisms: insertion and abstraction. The former mechanism is the most important one, although the contribution of the latter increases with ET.

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Química quàntica, Dinàmica, Dissociació (Química)

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Quantum chemistry, Dynamics, Dissociation

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Articles publicats en revistes (Ciència dels Materials i Química Física)

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SAYÓS ORTEGA, Ramón, et al. Influence of collision energy on the dynamics of the reaction O(1D) + CH4(X1A 1) → OH(X2Π) + CH3(X2 A2''). Physical Chemistry Chemical Physics. 2002. Vol. 4, num. 2, pags. 288-294. ISSN 1463-9076. [consulted: 15 of June of 2026]. Available at: https://hdl.handle.net/2445/164276

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