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Valence and diffuse-bound anions of noble-gas complexes with uracil


Metadata FieldValueLanguage
dc.contributorJ.V Ortizen_US
dc.creatorStreit, Livia
dc.creatorDolgounitcheva, O.
dc.creatorZakrzewski, V. G.
dc.creatorOrtiz, J. V.
dc.date.accessioned2020-08-20T15:34:53Z
dc.date.available2020-08-20T15:34:53Z
dc.date.created2012
dc.identifier10.1086/BBLv227n2p161en_US
dc.identifier.urihttps://aip.scitation.org/doi/pdf/10.1063/1.4766735en_US
dc.identifier.urihttps://aurora.auburn.edu/handle/11200/49922
dc.identifier.urihttp://dx.doi.org/10.35099/aurora-10
dc.description.abstractValence-bound (VB) and diffuse-bound (DB) anions of noble-gas (Ar, Kr, and Xe) complexes with uracil have been studied with ab initio methods. MP2 optimizations revealed minima corresponding to anions of both kinds in each case. Coupled-cluster singles and doubles with perturbative triples, CCSD(T), and electron propagator single-point calculations were performed in order to assess vertical and adiabatic electron detachment energies of these complexes. Ab initio electron propagator calculations employed the outer valence Green’s function and partial third-order approximations, and the algebraic diagrammatic construction in third order. Basis set effects have been systematically examined. DB anions of all three complexes were adiabatically bound, with calculated adiabatic electron attachment energies below 0.06 eV. Corresponding vertical electron detachment energies were below 0.1 eV. As to VB anions, only the Xe complex had a positive adiabatic electron detachment energy, of 0.01 eV, with a corresponding vertical electron detachment energy of 0.6 eV. These computational findings are consistent with the interpretation of results previously obtained experimentallyen_US
dc.formatPDFen_US
dc.publisherAIP Publishingen_US
dc.relation.ispartofJournal of Chemical Physicsen_US
dc.relation.ispartofseries194310-11en_US
dc.subjectnoble gas complex uracil electron detachment energiesen_US
dc.titleValence and diffuse-bound anions of noble-gas complexes with uracilen_US
dc.typeTexten_US
dc.type.genreJournal Article, Academic Journalen_US
dc.citation.volume137en_US
dc.citation.issue19en_US
dc.citation.spage19en_US
dc.citation.epage194310-1en_US
dc.description.statusPublisheden_US
dc.description.peerreviewyesen_US
dc.creator.alternateOrtiz, Joseph Vincent

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