Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/7775
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Fernández-Ramos, Antonio | - |
dc.contributor.author | Ellingson, Benjamin | - |
dc.contributor.author | Meana-Pañeda, Rubén | - |
dc.contributor.author | Marques, Jorge | - |
dc.contributor.author | Truhlar, Donald | - |
dc.date.accessioned | 2009-02-17T10:33:14Z | - |
dc.date.available | 2009-02-17T10:33:14Z | - |
dc.date.issued | 2007 | en_US |
dc.identifier.citation | Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 118:4 (2007) 813-826 | en_US |
dc.identifier.uri | https://hdl.handle.net/10316/7775 | - |
dc.description.abstract | Abstract This article shows how to evaluate rotational symmetry numbers for different molecular configurations and how to apply them to transition state theory. In general, the symmetry number is given by the ratio of the reactant and transition state rotational symmetry numbers. However, special care is advised in the evaluation of symmetry numbers in the following situations: (i) if the reaction is symmetric, (ii) if reactants and/or transition states are chiral, (iii) if the reaction has multiple conformers for reactants and/or transition states and, (iv) if there is an internal rotation of part of the molecular system. All these four situations are treated systematically and analyzed in detail in the present article. We also include a large number of examples to clarify some complicated situations, and in the last section we discuss an example involving an achiral diasteroisomer. | en_US |
dc.language.iso | eng | eng |
dc.rights | openAccess | eng |
dc.title | Symmetry numbers and chemical reaction rates | en_US |
dc.type | article | en_US |
dc.identifier.doi | 10.1007/s00214-007-0328-0 | en_US |
uc.controloAutoridade | Sim | - |
item.fulltext | Com Texto completo | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.languageiso639-1 | en | - |
item.openairetype | article | - |
item.cerifentitytype | Publications | - |
item.grantfulltext | open | - |
crisitem.author.researchunit | CQC - Coimbra Chemistry Centre | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.orcid | 0000-0002-8124-3156 | - |
Appears in Collections: | FCTUC Química - Artigos em Revistas Internacionais |
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