Quantum scattering and quasi-classical trajectory calculations for the H2 + OH ⇆ H2O + H reaction on a new potential surface

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dc.conicet.fuenteunificacion
dc.conicet.organizacionColegio Universitario de Londres
dc.conicet.organizacionColegio Universitario de Londres
dc.conicet.organizacionColegio Universitario de Londres
dc.conicet.organizacionUniversidad Nacional de Quilmes. Centro de Estudios e Investigación
dc.conicet.organizacionConsejo Nacional de Investigaciones Científicas y Técnicas
dc.conicet.paisOrganizacionReino Unido
dc.conicet.paisOrganizacionReino Unido
dc.conicet.paisOrganizacionReino Unido
dc.conicet.paisOrganizacionArgentina
dc.conicet.paisOrganizacionArgentina
dc.conicet.produccionid6536059
dc.contributor.authorPogrebnya, Sergei K.
dc.contributor.authorPalma, Juliana Isabel
dc.contributor.authorClary, David C.
dc.contributor.authorEchave, Julián
dc.date.accessioned2019-03-14T19:59:57Z
dc.date.available2019-03-14T19:59:57Z
dc.date.issued2000-02
dc.date.updated2019-03-14T14:22:49Z
dc.description.abstractSix-dimensional (6D) quantum scattering calculations of reaction probabilities are reported for the OH + H2 ⇆ H2O + H reaction. An arrangement channel hyperspherical coordinate method is used. A new potential energy surface due to Ochoa and Clary is employed. The results agree well with those calculated using the rotating bond approximation (RBA) and the quasi-classical trajectory (QCT) method. 6D quantum, RBA and QCT calculations of rate constants for the OH + H2 reaction agree well with experiment. In addition, RBA calculations of differential cross sections for the OH + D2 → HOD + D reaction and the photodetachment spectrum for H3O- also agree well with experiment. These results suggest that the new potential surface is reliable for this reason.es
dc.description.filFil: Pogrebnya, Sergei K.. Colegio Universitario de Londres; Reino Unido
dc.description.filFil: Palma, Juliana Isabel. Colegio Universitario de Londres; Reino Unido
dc.description.filFil: Clary, David C.. Colegio Universitario de Londres; Reino Unido
dc.description.filFil: Echave, Julián. Universidad Nacional de Quilmes. Centro de Estudios e Investigación; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.formatapplication/pdfes
dc.identifier.citationPogrebnya, Sergei K.; Palma, Juliana Isabel; Clary, David C.; Echave, Julián; Quantum scattering and quasi-classical trajectory calculations for the H2 + OH ⇆ H2O + H reaction on a new potential surface; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 2; 4; 2-2000; 693-700es
dc.identifier.institucionalCONICET
dc.identifier.issn1463-9076es
dc.identifier.repoCONICET Digital
dc.identifier.urihttp://hdl.handle.net/11336/71700
dc.journal.number4es
dc.journal.pagination693-700es
dc.journal.paisReino Unidoes
dc.journal.titlePhysical Chemistry Chemical Physicses
dc.journal.volume2es
dc.language.isoenges
dc.publisherRoyal Society of Chemistryes
dc.relation.alternativeidinfo:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1039/a908080e
dc.relation.alternativeidinfo:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/Content/ArticleLanding/2000/CP/a908080e
dc.rightsinfo:eu-repo/semantics/openAccess*
dc.rights.urihttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/*
dc.subjectQuantum Reaction Dynamicses
dc.subjectQuasi-Classical Trajectorieses
dc.subjectGas Phase Reactionses
dc.subject.classificationOtras Ciencias Químicases
dc.subject.classificationCiencias Químicases
dc.subject.classificationCIENCIAS NATURALES Y EXACTASes
dc.titleQuantum scattering and quasi-classical trajectory calculations for the H2 + OH ⇆ H2O + H reaction on a new potential surfacees
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:ar-repo/semantics/artículo
dc.typeinfo:eu-repo/semantics/publishedVersion

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