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Sequential addition of H2O, CH3OH, and NH3 to Al3O3-: A theoretical study


Metadata FieldValueLanguage
dc.contributorJ.V. Ortiz, jvo0001@auburn.eduen_US
dc.creatorGuevara-Garcia, Alfredo
dc.creatorMartinez, Ana
dc.creatorOrtiz, J.V.
dc.date.accessioned2021-01-26T18:23:53Z
dc.date.available2021-01-26T18:23:53Z
dc.date.created2007
dc.identifier10.1063/1.2409293en_US
dc.identifier.urihttps://aip.scitation.org/doi/pdf/10.1063/1.2409293en_US
dc.identifier.urihttps://aurora.auburn.edu/handle/11200/49959
dc.identifier.urihttp://dx.doi.org/10.35099/aurora-33
dc.description.abstractPhotoelectron spectra of two species, Al3O3(H2O)(2)(-) and Al3O3(CH3OH)(2)(-), that are produced by the addition of two water or methanol molecules to Al3O3- are interpreted with density-functional geometry optimizations and electron propagator calculations of vertical electron detachment energies. In both cases, there is only one isomer that is responsible for the observed spectral features. A high barrier to the addition of a second molecule may impede the formation of Al3O3N2H6- clusters in an analogous experiment with NH3.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: s: J. Chem. Phys. 126, 024309 (2007); https://doi.org/10.1063/1.2409293 Submitted: 16 October 2006 . Accepted: 16 November 2006 . Published Online: 12 January 2007 Sequential addition of H2O, CH3OH, and NH3 to Al3O3-: A theoretical study: Alfredo Guevara-García, Ana Martínez, and J. V. Ortizen_US
dc.titleSequential addition of H2O, CH3OH, and NH3 to Al3O3-: A theoretical studyen_US
dc.typeTexten_US
dc.type.genreJournal Article, Academic Journalen_US
dc.citation.volume126en_US
dc.citation.spage024309-1en_US
dc.citation.epage042309-6en_US
dc.description.statusPublisheden_US
dc.description.peerreviewYesen_US

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