Autor(es):
Rodrigues, S. P. J. 
; Varandas, A. J. C.
Data: 2003
Identificador Persistente: http://hdl.handle.net/10316/10408
Origem: Estudo Geral - Universidade de Coimbra
Detalhes do Documento
Dynamics Study of the Reaction S + O2 → SO + O and Its Reverse on a Single-Valu...
Descrição
Quasiclassical trajectory calculations have been carried out for the reaction S + O2 → SO + O and its reverse using an accurate single-valued double many-body expansion (DMBE) potential energy surface previously reported for the ground electronic state of the sulfur dioxide molecule. A new scheme is suggested for thermalization of the reactants which avoids the usual separation of rotation and vibration. A detailed analysis of complex formation and thermal energy distribution in the products is also presented for the direct reaction at T = 300 K. The agreement with experimental data is satisfactory. http://dx.doi.org/10.1021/jp0301305
Quasiclassical trajectory calculations have been carried out for the reaction S + O2 → SO + O and its reverse using an accurate single-valued double many-body expansion (DMBE) potential energy surface previously reported for the ground electronic state of the sulfur dioxide molecule. A new scheme is suggested for thermalization of the reactants which avoids the usual separation of rotation and vibration. A detailed analysis of complex formation and thermal energy distribution in the products is also presented for the direct reaction at T = 300 K. The agreement with experimental data is satisfactory. http://dx.doi.org/10.1021/jp0301305
Tipo de Documento
Artigo
Idioma Inglês
Idioma Inglês
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