A Study Of The Reactions CH4 + OH ↦ CH3 + H2O And C2H6 + OH ...

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All issues Volume 96 / No 4 (April 1999) J. Chim. Phys., 96 4 (1999) 634-646 Abstract
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Issue J. Chim. Phys. Volume 96, Number 4, April 1999
Page(s) 634 - 646
DOI https://doi.org/10.1051/jcp:1999162
J. Chim. Phys. Vol. 96, N°4, 1999, p. 634-646

A study of the reactions CH4 + OH ↦ CH3 + H2O and C2H6 + OH ↦ C2H5 + H2O by ab initio and DFT calculations

M. Bahri1, N. Jaïdane1, Z. Ben Lakhdar1 and J. P. Flament2

1 Département de physique, Faculté des sciences, Université de Tunis 1, Campus Le Belvédère, 1060 Tunis, Tunisie 2 Laboratoire de Physique des Atomes, Lasers et Molécules, CERLA, Université des Sciences et Technologies de Lille 1, 59655 Villeneuve-d'Ascq cedex, France

Abstract

The reaction and activation energies of the hydroxyl radical abstraction reaction with methane an ethane have been investigated by correlated ab initio and DFT methods. The DFT reaction energies are in good agreement with experimental values, but the activation energies may be in severe error.

Résumé

Les réactions d'arrachement d'un hydrogène du méthane et de l'éthane par le radical hydroxyle ont été étudiées à l'aide des méthodes ab initio incluant la corrélation électronique et par la DFT. Les énergies de réaction DFT sont en bon accord avec les valeurs expérimentales, mais les énergies d'activation présentent des déviations importantes.

Key words: ab initio / DFT / CH4 + OH / C2H6 + OH

© EDP Sciences, 1999

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