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Electron propagator calculations on C-60 and C-70 photoelectron spectra


Metadata FieldValueLanguage
dc.contributorJ.V. Ortiz, jvo0001@auburn.eduen_US
dc.creatorZakrzewski, V. G.
dc.creatorDolgounitcheva, O.
dc.creatorOrtiz, J.V.
dc.date.accessioned2021-01-26T18:16:54Z
dc.date.available2021-01-26T18:16:54Z
dc.date.created2008
dc.identifier10.1063/1.2976789en_US
dc.identifier.urihttps://aip.scitation.org/doi/pdf/10.1063/1.2976789en_US
dc.identifier.urihttps://aurora.auburn.edu/handle/11200/49953
dc.identifier.urihttp://dx.doi.org/10.35099/aurora-27
dc.description.abstractVertical ionization energies of C60 and C70 fullerenes are calculated with semidirect implementations of electron propagator methods and a triple- plus polarization basis set. These predictions are in close agreement with photoelectron spectra for final states in which the Koopmans description is qualitatively valid. Many correlation states, where the latter description fails, are predicted by methods with nondiagonal self-energies.en_US
dc.formatPDFen_US
dc.publisherAIP Publishingen_US
dc.relation.ispartofJournal of Chemical Physicsen_US
dc.relation.ispartofseries0021-9606en_US
dc.rights© 2008. This is the version of record published by AIP Publishing and is made available under the CC-BY-NC-ND 4.0 license. Item should be cited as:: J. Chem. Phys. 129, 104306 (2008); https://doi.org/10.1063/1.2976789 Submitted: 21 July 2008 . Accepted: 11 August 2008 . Published Online: 09 September 2008 V. G. Zakrzewski, O. Dolgounitcheva, and J. V. Ortizen_US
dc.titleElectron propagator calculations on C-60 and C-70 photoelectron spectraen_US
dc.typeTexten_US
dc.type.genreJournal Article, Academic Journalen_US
dc.citation.volume129en_US
dc.citation.spage104306-1en_US
dc.citation.epage104306-6en_US
dc.description.statusPublisheden_US
dc.description.peerreviewYesen_US

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