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Dynamics and kinetics of the S + HO 2 reaction: A theoretical study
Author(s) -
Ballester M. Y.,
Varandas A. J. C.
Publication year - 2008
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/kin.20340
Subject(s) - chemistry , potential energy surface , kinetics , reaction rate constant , zero point energy , chemical kinetics , reaction mechanism , internal energy , activation energy , vibrational energy , thermodynamics , reaction dynamics , quantum , ground state , atomic physics , potential energy , reaction rate , computational chemistry , molecule , catalysis , organic chemistry , quantum mechanics , physics
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