Dynamics Study of the Reaction S + O2 → SO + O and Its Reverse on a Single-Valued Double Many-Body Expansion Potential Energy Surface for Ground-State SO2

• Autor(a) principal: Rodrigues, S. P. J.
• Data de Publicação: 2003
• Outros Autores: Varandas, A. J. C.
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
• Texto Completo: http://hdl.handle.net/10316/10408; https://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.