Autor(es):
Ballester, M. Y. 
; Varandas, A. J. C.
Data: 2008
Identificador Persistente: http://hdl.handle.net/10316/8254
Origem: Estudo Geral - Universidade de Coimbra
Detalhes do Documento
Dynamics and kinetics of the S + HO2 reaction: A theoretical study
Descrição
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 http://dx.doi.org/10.1002/kin.20340
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 http://dx.doi.org/10.1002/kin.20340
Tipo de Documento
Artigo
Idioma Inglês
Idioma Inglês
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