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Interpretation of the photoelectron spectra of superalkali species: Na3O and Na3O-


Metadata FieldValueLanguage
dc.contributorVicent Ortiz, : jvo0001@auburn.eduen_US
dc.creatorZein, S
dc.creatorOrtiz, J. V.
dc.date.accessioned2020-08-20T15:35:16Z
dc.date.available2020-08-20T15:35:16Z
dc.date.created2012
dc.identifier10.1063/1.4728073en_US
dc.identifier.urihttps://aip.scitation.org/doi/pdf/10.1063/1.4728073en_US
dc.identifier.urihttps://aurora.auburn.edu/handle/11200/49924
dc.identifier.urihttp://dx.doi.org/10.35099/aurora-12
dc.description.abstractRecently measured photoelectron spectra of the Na3O- anion have been interpreted with the aid of ab initio electron propagator calculations. As in the case of the Li3O-, we propose that the photoionization of ground and excited neutral states, in a sequential two photon absorption mechanism, plays a role in the interpretation of the observed spectrum. The lowest vertical electron detachment energy of Na3O- corresponds to a Dyson orbital that is composed chiefly of diffuse Na s functions and connects a D-3h singlet anion to an uncharged species with the same point group. Electron binding energies of isomers of the anion with different point groups or multiplicities have been considered. The relative magnitudes of the ionization energies of the neutral Li3O and Na3O species are also discussed. Whereas the most recent experimental data hold that Na3O has the higher ionization energy, this work asserts the opposite trend. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4728073]en_US
dc.formatPDFen_US
dc.publisherAIP Publishingen_US
dc.relation.ispartofJournal of Chemical Physicsen_US
dc.relation.ispartofseries0021-9606en_US
dc.rights© 2012. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/en_US
dc.subjectphotoelectron spectra Na3O ab initio electron propagator calculationen_US
dc.titleInterpretation of the photoelectron spectra of superalkali species: Na3O and Na3O-en_US
dc.typeTexten_US
dc.type.genreJournal Article, Academic Journalen_US
dc.citation.volume136en_US
dc.citation.issue22en_US
dc.citation.spage224305-1en_US
dc.citation.epage224305-6en_US
dc.description.statusPublisheden_US
dc.description.peerreviewyesen_US
dc.creator.alternateOrtiz, Joseph Vincent

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