Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/8254
Title: Dynamics and kinetics of the S + HO2 reaction: A theoretical study
Authors: Ballester, M. Y. 
Varandas, A. J. C. 
Issue Date: 2008
Citation: International Journal of Chemical Kinetics. 40:9 (2008) 533-540
Abstract: We report a quasi-classical trajectory study of the S + HO2 reaction using a previously reported global potential energy surface for the ground electronic state of HSO2. 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
URI: http://hdl.handle.net/10316/8254
DOI: 10.1002/kin.20340
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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