DETERMINATION OF THE RATE CONSTANT FOR THE REACTION

H2O2 + OH ® HO2 + H2O by ab initio CALCULATION

M. Bahri1*, N. Jaidane1, Z. Ben Lakhdar1, J. P. Flament2

1 Laboratoire de Physique Atomique et Moléculaire, Département de Physique, Faculté des Sciences, Université de Tunis II,

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.

*Actual address : Département de Physique Faculté des Sciences, BP 802, 3018 Sfax,Tunisie.

* Corresponding author. E-mail: Mohamed.Bahri@fss.rnu.tn

Received : 20 November 2000; revised version accepted 21 September 2001

Abstract

Correlated ab initio electronic structure calculations relative to the hydrogen abstraction reaction by hydroxyl radical from hydrogen-peroxide have been investigated. The results are used, with the zero-order interpolated variational transition state theory ( IVTS-0), to evaluate the rate constants k(T) of the tittle reaction over a wide range of temperature T. The calculated rate constants are in good agreement with the experimental ones and confirm the "anomalous" behavior of k(T) observed experimentally.

Keywords: ab initio; Transition state; Tropospheric; Kinetics.

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