Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10320
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dc.contributor.authorMarques, J. M. C.-
dc.contributor.authorVarandas, A. J. C.-
dc.date.accessioned2009-06-24T14:56:27Z-
dc.date.available2009-06-24T14:56:27Z-
dc.date.issued1997-07-10-
dc.identifier.citationThe Journal of Physical Chemistry A. 101:28 (1997) 5168-5173en_US
dc.identifier.issn1089-5639-
dc.identifier.urihttp://hdl.handle.net/10316/10320-
dc.description.abstractTrajectory calculations are presented for the unimolecular dissociation of HO2. The study covers internal energies in the range 58.311 ≤ Etot/kcal mol-1 ≤ 59.432, just above the H + O2 threshold, and Etot = 76.412 kcal mol-1 for which the O + OH channel is also open. The HO2 single-valued double many-body expansion potential energy surface has been employed in all calculations. Due to strong coupling among the vibrational degrees of freedom, mode specificity is shown to play a minor role in the formation of H + O2. Conversely, the increase of initial rotational energy clearly influences the dynamics of the unimolecular dissociation. In particular, energy placed in a specific rotational degree of freedom can dramatically modify the yield of O2 or OH products and corresponding decay rates. The results show the importance of rotational effects in order to correctly describe the unimolecular dissociation of HO2.en_US
dc.language.isoengen_US
dc.publisherAmerican Chemical Societyen_US
dc.rightsopenAccesseng
dc.titleClassical Trajectory Study of Mode Specificity and Rotational Effects in Unimolecular Dissociation of HO2en_US
dc.typearticleen_US
dc.identifier.doi10.1021/jp970960g-
item.fulltextCom Texto completo-
item.languageiso639-1en-
item.grantfulltextopen-
crisitem.author.deptFaculdade de Ciências e Tecnologia, Universidade de Coimbra-
crisitem.author.deptFaculdade de Ciências e Tecnologia, Universidade de Coimbra-
crisitem.author.parentdeptUniversidade de Coimbra-
crisitem.author.parentdeptUniversidade de Coimbra-
crisitem.author.researchunitCoimbra Chemistry Center-
crisitem.author.researchunitCoimbra Chemistry Center-
crisitem.author.orcid0000-0002-8124-3156-
crisitem.author.orcid0000-0003-1501-3317-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
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