✦ LIBER ✦

Dynamics and kinetics of the S + HO2 reaction: A theoretical study

✍ Scribed by M. Y. Ballester; A. J. C. Varandas

Publisher: John Wiley and Sons
Year: 2008
Tongue: English
Weight: 219 KB
Volume: 40
Category: Article
ISSN: 0538-8066
DOI: 10.1002/kin.20340

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✦ Synopsis

Abstract

We report a quasi‐classical trajectory study of the S + HO~2~ reaction using a previously reported global potential energy surface for the ground electronic state of HSO~2~. Zero‐point energy leakage is approximately accounted for by using the vibrational energy quantum mechanical threshold method. Calculations are carried out both for specific ro‐vibrational states of the reactants and thermalized ones, with rate constants being reported as a function of temperature. The results suggest that the title reaction is capture type, with OH and SO showing as the most favorable products. The internal energy distribution of such products and the reaction mechanism are also investigated. © 2008 Wiley Periodicals, Inc. Int J Chem Kinet 40: 533–540, 2008

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