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OH3- and O2H5- double Rydberg anions: Predictions and comparisons with NH4- and N2H7-


Metadata FieldValueLanguage
dc.contributorJ.V. Ortiz, jvo0001@auburn.eduen_US
dc.creatorMelin, Junia
dc.creatorOrtiz, J.V.
dc.date.accessioned2021-01-26T18:24:55Z
dc.date.available2021-01-26T18:24:55Z
dc.date.created2007
dc.identifier10.1063/1.2741558en_US
dc.identifier.urihttps://aip.scitation.org/doi/pdf/10.1063/1.2741558en_US
dc.identifier.urihttps://aurora.auburn.edu/handle/11200/49961
dc.identifier.urihttp://dx.doi.org/10.35099/aurora-35
dc.description.abstractA low barrier in the reaction pathway between the double Rydberg isomer of OH3 − and a hydride-water complex indicates that the former species is more difficult to isolate and characterize through anion photoelectron spectroscopy than the well known double Rydberg anion DRA, tetrahedral NH4 − . Electron propagator calculations of vertical electron detachment energies VEDEs and isosurface plots of the electron localization function disclose that the transition state’s electronic structure more closely resembles that of the DRA than that of the hydride-water complex. Possible stabilization of the OH3 − DRA through hydrogen bonding or ion-dipole interactions is examined through calculations on O2H5 − species. Three O2H5 − minima with H− H2O2, hydrogen-bridged, and DRA-molecule structures resemble previously discovered N2H7 − species and have well separated VEDEs that may be observable in anion photoelectron spectra.en_US
dc.formatPDFen_US
dc.publisherAIP Publishingen_US
dc.relation.ispartofJournal of Chemical Physicsen_US
dc.relation.ispartofseries0021-9606en_US
dc.rights© 2007. 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. 127, 014307 (2007); https://doi.org/10.1063/1.2741558 Submitted: 21 February 2007 . Accepted: 26 April 2007 . Published Online: 02 July 2007 OH3- and O2H5- double Rydberg anions: Predictions and comparisons with NH4- and N2H7- : Junia Melin, and J. V. Ortizen_US
dc.titleOH3- and O2H5- double Rydberg anions: Predictions and comparisons with NH4- and N2H7-en_US
dc.typeTexten_US
dc.type.genreJournal Article, Academic Journalen_US
dc.citation.volume127en_US
dc.citation.spage014307-1en_US
dc.citation.epage014307-7en_US
dc.description.statusPublisheden_US
dc.description.peerreviewYesen_US

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