Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10716
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dc.contributor.authorMarques, J. M. C.-
dc.contributor.authorVoronin, A. I.-
dc.contributor.authorVarandas, A. J. C.-
dc.date.accessioned2009-07-17T08:12:28Z-
dc.date.available2009-07-17T08:12:28Z-
dc.date.issued1999-
dc.identifier.citationPhysical Chemistry Chemical Physics. 1 (1999) 2657-2665en_US
dc.identifier.issn1463-9076-
dc.identifier.urihttp://hdl.handle.net/10316/10716-
dc.description.abstractTrajectory surface hopping calculations are presented for the Li+Li2 (X1g+), Na+Li2 (X1g+) and Li+Na2 (X1g+) dissociation reactions using realistic potential energy surfaces for the lowest doublet states of Li3, NaLi2, and LiNa2. The calculations were carried out over the range of translational energies Etr=11.5–80.0 kcal mol-1 and vibrational quantum numbers v=0, 10, and 20 for Li2 (X1g+) and Na2 (X1g+). A comparison with previous results for Li+Li2 (X1g+) (J. Phys. Chem. A, 1998, 102, 6057) is presented. The behavior of the calculated dissociative cross sections as a function of translational energy shows the importance of nonadiabatic effects for the whole range of energies in the three systems.en_US
dc.description.sponsorshipFundação para a Ciência e Tecnologia, programas PRAXIS XXI e FEDER.en_US
dc.language.isoengen_US
dc.publisherRoyal Society of Chemistryen_US
dc.rightsopenAccesseng
dc.titleComparative trajectory surface hopping study for the Li+Li2(X1g+), Na+Li2(X1g+) and Li+Na2(X1g+) dissociation reactionsen_US
dc.typearticleen_US
dc.identifier.doi10.1039/a901669d-
item.languageiso639-1en-
item.fulltextCom Texto completo-
item.grantfulltextopen-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.researchunitCQC - Coimbra Chemistry Centre-
crisitem.author.researchunitCQC - Coimbra Chemistry Centre-
crisitem.author.parentresearchunitFaculty of Sciences and Technology-
crisitem.author.parentresearchunitFaculty of Sciences and Technology-
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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