Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10419
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dc.contributor.authorMarques, J. M. C.-
dc.contributor.authorVoronin, A. I.-
dc.contributor.authorVarandas, A. J. C.-
dc.date.accessioned2009-06-29T13:08:49Z-
dc.date.available2009-06-29T13:08:49Z-
dc.date.issued2002-04-18-
dc.identifier.citationThe Journal of Physical Chemistry A. 106:15 (2002) 3673-3680en_US
dc.identifier.issn1089-5639-
dc.identifier.urihttp://hdl.handle.net/10316/10419-
dc.description.abstractSelf-consistent potential and trajectory surface hopping methods have been applied to study the Li + Li2 dissociation reaction. Both methods fall into the classical trajectory methodology, with batches of 5000 trajectories being run over the translational energy range 25 ≤ Etr ≤ 100 kcal mol-1 keeping the internal state of Li2 fixed at (v = 0, j = 10). The effect of vibrational excitation has also been studied by running additional sets of trajectories for Etr = 25 kcal mol-1 with (v = 10, j = 10) and (v = 20, j = 10). All dissociative cross sections have been calculated using realistic double many-body expansion potential energy surfaces. The importance of nonadiabatic effects is investigated.en_US
dc.language.isoengen_US
dc.publisherAmerican Chemical Societyen_US
dc.rightsopenAccesseng
dc.titleLi + Li2 Dissociation Reaction Using the Self-Consistent Potential and Trajectory Surface Hopping Methodsen_US
dc.typearticleen_US
dc.identifier.doi10.1021/jp0144395-
item.fulltextCom Texto completo-
item.grantfulltextopen-
item.languageiso639-1en-
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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