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dc.creatorSwartz, CW
dc.creatorWu, X
dc.date.accessioned2021-02-03T20:24:50Z
dc.date.available2021-02-03T20:24:50Z
dc.date.issued2013-08-20
dc.identifier.issn0031-9007
dc.identifier.issn1079-7114
dc.identifier.doihttp://dx.doi.org/10.34944/dspace/5928
dc.identifier.other24010478 (pubmed)
dc.identifier.urihttp://hdl.handle.net/20.500.12613/5946
dc.description.abstractThe ionization potential distributions of hydrated hydroxide and hydronium are computed with the many-body approach for electron excitations with configurations generated by ab initio molecular dynamics. The experimental features are well reproduced and found to be closely related to the molecular excitations. In the stable configurations, the ionization potential is mainly perturbed by solvent water molecules within the first solvation shell. On the other hand, electron excitation is delocalized on both proton receiving and donating complex during proton transfer, which shifts the excitation energies and broadens the spectra for both hydrated ions. © 2013 American Physical Society.
dc.format.extent087801-
dc.language.isoen
dc.relation.haspartPhysical Review Letters
dc.relation.isreferencedbyAmerican Physical Society (APS)
dc.subjectphysics.chem-ph
dc.subjectphysics.chem-ph
dc.subjectcond-mat.mtrl-sci
dc.subjectcond-mat.soft
dc.titleAb initio studies of ionization potentials of hydrated hydroxide and hydronium
dc.typeArticle
dc.type.genreJournal Article
dc.relation.doi10.1103/PhysRevLett.111.087801
dc.ada.noteFor Americans with Disabilities Act (ADA) accommodation, including help with reading this content, please contact scholarshare@temple.edu
dc.date.updated2021-02-03T20:24:41Z
refterms.dateFOA2021-02-03T20:24:50Z


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