5D quantum dynamics of the H2@SWNT system: Quantitative study of the rotational-translational coupling

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dc.contributor.authorMondelo-Martell, Manel
dc.contributor.authorHuarte Larrañaga, Fermín
dc.date.accessioned2015-10-08T09:34:33Z
dc.date.available2015-10-08T09:34:33Z
dc.date.issued2015-02-25
dc.date.updated2015-10-08T09:34:33Z
dc.description.abstractThe dynamics of the dihydrogen molecule when confined in carbon nanotubes with different chiral- ities and diameters are studied by using a 5 dimensional model considering the most relevant degrees of freedom of the system. The nuclear eigenstates are calculated for an (8,0) and a (5,0) carbon nanotubes by the State-Average Multiconfigurational Time-dependent Hartree, and then studied using qualitative tools (mapping of the total wave functions onto given subspaces) and more rigorous analysis (different kinds of overlaps with reference functions). The qualitative analysis is seen to fail due to a strong coupling between the internal and translational degrees of freedom. Using more accurate tools allows us to gain a deeper insight into the behaviour of confined species.
dc.format.extent16 p.
dc.format.mimetypeapplication/pdf
dc.identifier.idgrec647573
dc.identifier.issn0021-9606
dc.identifier.pmid25725728
dc.identifier.urihttps://hdl.handle.net/2445/67187
dc.language.isoeng
dc.publisherAmerican Institute of Physics
dc.relation.isformatofReproducció del document publicat a: http://dx.doi.org/10.1063/1.4913293
dc.relation.ispartofJournal of Chemical Physics, 2015, vol. 142, p. 84304-84304-15
dc.relation.urihttp://dx.doi.org/10.1063/1.4913293
dc.rights(c) American Institute of Physics , 2015
dc.rights.accessRightsinfo:eu-repo/semantics/openAccess
dc.sourceArticles publicats en revistes (Ciència dels Materials i Química Física)
dc.subject.classificationNanotubs
dc.subject.classificationHidrogen
dc.subject.classificationTeoria quàntica
dc.subject.otherNanotubes
dc.subject.otherHydrogen
dc.subject.otherQuantum theory
dc.title5D quantum dynamics of the H2@SWNT system: Quantitative study of the rotational-translational coupling
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:eu-repo/semantics/publishedVersion

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