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Molecular Oxygen Trimer: Multiplet Structures and Stability

dc.rights.licensehttp://creativecommons.org/licenses/by/4.0 - Atribuciónes_MX
dc.contributor.authorRAMON HERNANDEZ LAMONEDAes_MX
dc.coverage.spatialMEX - Méxicoes_MX
dc.date2023
dc.date.accessioned2023-10-09T17:20:00Z
dc.date.available2023-10-09T17:20:00Z
dc.identifier.issn1439-7641
dc.identifier.urihttp://riaa.uaem.mx/handle/20.500.12055/4136
dc.descriptionWe present a detailed theoretical study of the molecular oxygen trimer where the potential energy surfaces of the seven multiplet states have been calculated by means of a pair approximation with very accurate dimer ab initio potentials. In order to obtain all the states a matrix representation of the potential using the uncoupled spin representation has been applied. The S¼0 and S¼1 states are nearly degenerate and low-lying isomers appear for most multiplicities. A crucial point in deciding the relative stabilities is the zero-point energy which represents a sizable fraction of the electronic well-depth. Therefore, we have performed accurate diffusion Monte Carlo studies of the lowest state in each multiplicity. Analysis of the wave function allows a deeper interpretation of the cluster structures, finding that they are significantly floppy in most cases.es_MX
dc.formatpdf - Adobe PDFes_MX
dc.languageeng - Ingléses_MX
dc.publisherChemistry Europees_MX
dc.relation.ispartofChemPhysChemes_MX
dc.relation.urihttps://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/cphc.202300387es_MX
dc.rightsopenAccess - Acceso Abiertoes_MX
dc.subject2 - BIOLOGÍA Y QUÍMICAes_MX
dc.subject.classificationvan der Waals clusters, Diffusion Monte Carlo,Spincoupling, ab initio potentials, multiplet stateses_MX
dc.subject.other23 - QUÍMICAes_MX
dc.titleMolecular Oxygen Trimer: Multiplet Structures and Stabilityes_MX
dc.typearticle - Artículoes_MX
uaem.unidadCentro de Investigaciones Químicas (CIQ) - Instituto de Investigación en Ciencias Básicas y Aplicadas (IICBA) - Centro de Investigaciones Químicas (CIQ) - Instituto de Investigación en Ciencias Básicas y Aplicadas (IICBA)es_MX
dc.type.publicationpublishedVersiones_MX
dc.audienceresearchers - Investigadoreses_MX


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    Artículos publicados por investigadores de la UAEM en revistas de investigación, sean éstas de la UAEM o de otras instituciones nacionales o extranjeras.

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