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dc.contributor.authorMuzas, A. S.-
dc.contributor.authorJuaristi Oliden, Joseba Iñaki-
dc.contributor.authorAlducin Ochoa, Maite-
dc.contributor.authorDíez Muiño, Ricardo-
dc.contributor.authorKroes, Geert-Jan-
dc.contributor.authorDíaz, Cristina-
dc.date.accessioned2014-09-05T10:18:51Z-
dc.date.available2014-09-05T10:18:51Z-
dc.date.issued2012-
dc.identifierdoi: 10.1063/1.4742907-
dc.identifierissn: 0021-9606-
dc.identifiere-issn: 1089-7690-
dc.identifier.citationJournal of Chemical Physics 137(6): 064707 (2012)-
dc.identifier.urihttp://hdl.handle.net/10261/101721-
dc.description.abstractWe have studied survival and rotational excitation probabilities of H 2(v i 1, J i 1) and D 2(v i 1, J i 2) upon scattering from Cu(111) using six-dimensional (6D) adiabatic (quantum and quasi-classical) and non-adiabatic (quasi-classical) dynamics. Non-adiabatic dynamics, based on a friction model, has been used to analyze the role of electron-hole pair excitations. Comparison between adiabatic and non-adiabatic calculations reveals a smaller influence of non-adiabatic effects on the energy dependence of the vibrational deexcitation mechanism than previously suggested by low-dimensional dynamics calculations. Specifically, we show that 6D adiabatic dynamics can account for the increase of vibrational deexcitation as a function of the incidence energy, as well as for the isotope effect observed experimentally in the energy dependence for H 2(D 2)/Cu(100). Furthermore, a detailed analysis, based on classical trajectories, reveals that in trajectories leading to vibrational deexcitation, the minimum classical turning point is close to the top site, reflecting the multidimensionally of this mechanism. On this site, the reaction path curvature favors vibrational inelastic scattering. Finally, we show that the probability for a molecule to get close to the top site is higher for H 2 than for D 2, which explains the isotope effect found experimentally. © 2012 American Institute of Physics.-
dc.description.sponsorshipThis work has been financially supported by the DGI (Project Nos. FIS2010-15127 and FIS2010-19609-C02-02), the CAM (Project No. S2009/MAT1726), the Basque Dpto. de Educación, Universidades e Investigación, and the UPV/EHU (Project No. IT-366-07).-
dc.publisherAmerican Institute of Physics-
dc.relationS2009/MAT-1726/NANOBIOMAGNET-
dc.relation.isversionofPublisher's version-
dc.rightsopenAccess-
dc.titleVibrational deexcitation and rotational excitation of H 2 and D 2 scattered from Cu(111): Adiabatic versus non-adiabatic dynamics-
dc.typeartículo-
dc.identifier.doi10.1063/1.4742907-
dc.relation.publisherversionhttp://dx.doi.org/10.1063/1.4742907-
dc.date.updated2014-09-05T10:18:52Z-
dc.description.versionPeer Reviewed-
dc.language.rfc3066eng-
dc.contributor.funderMinisterio de Ciencia e Innovación (España)-
dc.contributor.funderComunidad de Madrid-
dc.contributor.funderEusko Jaurlaritza-
dc.contributor.funderUniversidad del País Vasco-
dc.identifier.funderhttp://dx.doi.org/10.13039/501100004837es_ES
dc.identifier.funderhttp://dx.doi.org/10.13039/501100003086es_ES
dc.identifier.funderhttp://dx.doi.org/10.13039/100012818es_ES
dc.type.coarhttp://purl.org/coar/resource_type/c_6501es_ES
item.openairetypeartículo-
item.cerifentitytypePublications-
item.grantfulltextopen-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.fulltextWith Fulltext-
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