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Delocalized water and fluoride contributions to Dyson orbitals for electron detachment from the hydrated fluoride anion


Metadata FieldValueLanguage
dc.contributorJ.V. Ortiz, jvo0001@auburn.eduen_US
dc.creatorCanuto, Sylvio
dc.creatorCoutinho, Kaline
dc.creatorCabral, Benedito J. C.
dc.creatorZakrzewski, V. G.
dc.creatorOrtiz, J.V.
dc.date.accessioned2021-01-26T18:22:30Z
dc.date.available2021-01-26T18:22:30Z
dc.date.created2010
dc.identifier/10.1063/1.3431081en_US
dc.identifier.urihttps://aip.scitation.org/doi/pdf/10.1063/1.3431081en_US
dc.identifier.urihttps://aurora.auburn.edu/handle/11200/49956
dc.identifier.urihttp://dx.doi.org/10.35099/aurora-30
dc.description.abstractThe experimental vertical electron detachment energy VEDE of aqueous fluoride, F− H2O , is approximately 9.8 eV, but spectral assignment is complicated by interference between F− 2p and H2O 1b1 orbitals. The electronic structure of F− H2O is analyzed with Monte Carlo and ab initio quantum-mechanical calculations. Electron-propagator calculations in the partial third-order approximation yield a VEDE of 9.4 eV. None of the Dyson orbitals corresponding to valence VEDEs consists primarily of F 2p functions. These results and ground-state atomic charges indicate that the final, neutral state is more appropriately described as F− H2O + than as F H2O .en_US
dc.formatPDFen_US
dc.publisherAIP Publishingen_US
dc.relation.ispartofJournal of Chemical Physicsen_US
dc.relation.ispartofseries0021-9606en_US
dc.rights© 2010. 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. 132, 214507 (2010); https://doi.org/10.1063/1.3431081 Submitted: 26 January 2010 . Accepted: 28 April 2010 . Published Online: 03 June 2010 Delocalized water and fluoride contributions to Dyson orbitals for electron detachment from the hydrated fluoride anion :Sylvio Canuto, Kaline Coutinho, Benedito J. C. Cabral, V. G. Zakrzewski, and J. V. Ortizen_US
dc.titleDelocalized water and fluoride contributions to Dyson orbitals for electron detachment from the hydrated fluoride anionen_US
dc.typeTexten_US
dc.type.genreJournal Article, Academic Journalen_US
dc.citation.volume132en_US
dc.citation.spage214507-1en_US
dc.citation.epage214507-6en_US
dc.description.statusPublisheden_US
dc.description.peerreviewYesen_US

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