Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10408
Title: 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
Authors: Rodrigues, S. P. J. 
Varandas, A. J. C. 
Issue Date: 17-Jul-2003
Publisher: American Chemical Society
Citation: The Journal of Physical Chemistry A. 107:28 (2003) 5369-5374
Abstract: 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.
URI: http://hdl.handle.net/10316/10408
ISSN: 1089-5639
DOI: 10.1021/jp0301305
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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