Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/10408
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Rodrigues, S. P. J. | - |
dc.contributor.author | Varandas, A. J. C. | - |
dc.date.accessioned | 2009-06-29T10:06:49Z | - |
dc.date.available | 2009-06-29T10:06:49Z | - |
dc.date.issued | 2003-07-17 | - |
dc.identifier.citation | The Journal of Physical Chemistry A. 107:28 (2003) 5369-5374 | en_US |
dc.identifier.issn | 1089-5639 | - |
dc.identifier.uri | https://hdl.handle.net/10316/10408 | - |
dc.description.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. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | American Chemical Society | en_US |
dc.rights | openAccess | eng |
dc.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 | en_US |
dc.type | article | en_US |
dc.identifier.doi | 10.1021/jp0301305 | - |
uc.controloAutoridade | Sim | - |
item.fulltext | Com Texto completo | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.grantfulltext | open | - |
item.languageiso639-1 | en | - |
item.openairetype | article | - |
item.cerifentitytype | Publications | - |
crisitem.author.researchunit | CQC - Coimbra Chemistry Centre | - |
crisitem.author.researchunit | CQC - Coimbra Chemistry Centre | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.orcid | 0000-0002-4640-7039 | - |
crisitem.author.orcid | 0000-0003-1501-3317 | - |
Appears in Collections: | FCTUC Química - Artigos em Revistas Internacionais |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
Dynamics Study of the Reaction S + O2 f SO + O.pdf | 136.46 kB | Adobe PDF | View/Open |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.