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Electron propagator and coupled-cluster calculations on the photoelectron spectra of thiouracil and dithiouracil anions


Metadata FieldValueLanguage
dc.contributorJ.V Ortiz, jvo0001@auburn.eduen_US
dc.creatorDolgounitcheava, O.
dc.creatorZakrzewski, V. G.
dc.creatorOrtiz, J. V.
dc.date.accessioned2021-01-26T18:09:24Z
dc.date.available2021-01-26T18:09:24Z
dc.date.created2011
dc.identifier10.1063/1.3555179en_US
dc.identifier.urihttps://aip.scitation.org/doi/pdf/10.1063/1.3555179en_US
dc.identifier.urihttps://aurora.auburn.edu/handle/11200/49951
dc.identifier.urihttp://dx.doi.org/10.35099/aurora-25
dc.description.abstractElectron affinities, vertical electron detachment energies, and isomerization energies of 4-thiouracil, 2-thiouracil, and 2,4-dithiouracil and their valence anions have been calculated with ab initio electron propagator and other many-body methods. Anions in which protons have been transferred to the C5 from the N1 or N3 ring positions have been considered, but the canonical forms are most stable for the 4-thiouracil and 2,4-dithiouracil anions. Electron affinities of 0.61, 0.26, and 0.87 eV have been determined for 4-thiouracil, 2-thiouracil, and 2,4-dithiouracil, respectively. Electron propagator calculations on the canonical anions yield vertical electron detachment energies that are in close agreement with experimental peaks at 1.05, 3.21, and 3.32 eV for 4-thiouracil and at 1.4 eV for 2,4-dithiouracil.en_US
dc.formatPDFen_US
dc.publisherAmerican Institute of Physicsen_US
dc.relation.ispartofJournal of Chemical Physicsen_US
dc.relation.ispartofseries0021-9606en_US
dc.rights© 2011. This is the version of record published by American Institute of Physics and is made available under the CC-BY-NC-ND 4.0 license. Item should be cited as: Cite as: J. Chem. Phys. 134, 074305 (2011);Electron propagator and coupled-cluster calculations on the photoelectron spectra of thiouracil and dithiouracil anions O. Dolgounitcheva, V. G. Zakrzewski, and J. V. Ortiz.en_US
dc.titleElectron propagator and coupled-cluster calculations on the photoelectron spectra of thiouracil and dithiouracil anionsen_US
dc.typeTexten_US
dc.type.genreJournal Article, Academic Journalen_US
dc.citation.volume134en_US
dc.citation.issue7aen_US
dc.citation.spage074305-1en_US
dc.citation.epage074305-5en_US
dc.description.statusPublisheden_US
dc.description.peerreviewyesen_US

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