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Assignment of photoelectron spectra of halide–water clusters: Contrasting patterns of delocalization in Dyson orbitals


Metadata FieldValueLanguage
dc.contributorJoseph V. Ortiz, jvo0001@auburn.eduen_US
dc.creatorDolgounitcheva, O.
dc.creatorZakrzewski, V. G.
dc.creatorOrtiz, J. V.
dc.date.accessioned2020-01-16T17:19:24Z
dc.date.available2020-01-16T17:19:24Z
dc.date.created2013
dc.identifier10.1063/1.4802251en_US
dc.identifier.urihttps://aip.scitation.org/doi/pdf/10.1063/1.4802251?class=pdfen_US
dc.identifier.urihttp://hdl.handle.net/11200/49683
dc.description.abstractAb initio electron propagator calculations in various self-energy approximations provide accurate assignments of peaks observed in the photoelectron spectra of complexes that comprise a fluoride or chloride anion and two or three water molecules. More than one minimum structure is found in all four cases. When the halide anion is Cl−, the first three final states may be described as quasidegenerate 2P chlorine atoms coordinated to water molecules. Higher final states consist of a chloride anion juxtaposed to a positive charge that is delocalized over the water molecules. For the clusters with fluoride anions, most of the final states correspond to Dyson orbitals that are delocalized over the F and O nuclei. A variety of F–O σ and π bonding and antibonding patterns are evident in the Dyson orbitals. The assignment of low-lying spectral peaks to halide p orbital vacancies or to delocalized solvent orbitals is more valid for the chloride clusters than for the fluoride clusters, where a delocalized picture arises from strong bonding interactions between F 2p and H2O 1b1 orbitals.en_US
dc.formatPDFen_US
dc.relation.ispartofJournal of Chemical Physicsen_US
dc.relation.ispartofseries0021-9606en_US
dc.titleAssignment of photoelectron spectra of halide–water clusters: Contrasting patterns of delocalization in Dyson orbitalsen_US
dc.typeTexten_US
dc.type.genreJournal Article, Academic Journalen_US
dc.citation.volume138en_US
dc.citation.issue16en_US
dc.citation.spage164317-1en_US
dc.citation.epage164317-10en_US
dc.description.statusPublisheden_US
dc.description.peerreviewYesen_US
dc.creator.alternateOrtiz, Joseph V.

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