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https://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: | https://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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Dynamics Study of the Reaction S + O2 f SO + O.pdf | 136.46 kB | Adobe PDF | View/Open |
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