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dc.contributor.author
Pogrebnya, Sergei K.
dc.contributor.author
Palma, Juliana Isabel
dc.contributor.author
Clary, David C.
dc.contributor.author
Echave, Julián
dc.date.available
2019-03-14T19:59:57Z
dc.date.issued
2000-02
dc.identifier.citation
Pogrebnya, 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; 693-700
dc.identifier.issn
1463-9076
dc.identifier.uri
http://hdl.handle.net/11336/71700
dc.description.abstract
Six-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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Royal Society of Chemistry
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Quantum Reaction Dynamics
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Quasi-Classical Trajectories
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Gas Phase Reactions
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Otras Ciencias Químicas
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Ciencias Químicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Quantum scattering and quasi-classical trajectory calculations for the H2 + OH ⇆ H2O + H reaction on a new potential surface
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2019-03-14T14:22:49Z
dc.journal.volume
2
dc.journal.number
4
dc.journal.pagination
693-700
dc.journal.pais
Reino Unido
dc.description.fil
Fil: Pogrebnya, Sergei K.. Colegio Universitario de Londres; Reino Unido
dc.description.fil
Fil: Palma, Juliana Isabel. Colegio Universitario de Londres; Reino Unido
dc.description.fil
Fil: Clary, David C.. Colegio Universitario de Londres; Reino Unido
dc.description.fil
Fil: Echave, Julián. Universidad Nacional de Quilmes. Centro de Estudios e Investigación; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.journal.title
Physical Chemistry Chemical Physics
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1039/a908080e
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/Content/ArticleLanding/2000/CP/a908080e
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