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dc.contributor.authorMavros, Michael G.
dc.contributor.authorHait, Diptarka
dc.contributor.authorVan Voorhis, Troy
dc.contributor.authorMavros, Michael George
dc.date.accessioned2018-04-30T18:09:08Z
dc.date.available2018-04-30T18:09:08Z
dc.date.issued2016-12
dc.date.submitted2016-04
dc.identifier.issn0021-9606
dc.identifier.issn1089-7690
dc.identifier.urihttp://hdl.handle.net/1721.1/115106
dc.description.abstractCondensed phase electron transfer problems are often simplified by making the Condon approximation: the approximation that the coupling connecting two charge-transfer diabatic states is a constant. Unfortunately, the Condon approximation does not predict the existence of conical intersections, which are ubiquitous in both gas-phase and condensed-phase photochemical dynamics. In this paper, we develop a formalism to treat condensed-phase dynamics beyond the Condon approximation. We show that even for an extremely simple test system, hexaaquairon(ii)/hexaaquairon(iii) self-exchange in water, the electronic coupling is expected to fluctuate rapidly and non-Condon effects must be considered to obtain quantitatively accurate ultrafast nonequilibrium dynamics. As diabatic couplings are expected to fluctuate substantially in many condensed-phase electron transfer systems, non-Condon effects may be essential to quantitatively capture accurate short-time dynamics.en_US
dc.description.sponsorshipNational Science Foundation (U.S.) (Grant CHE-1464804)en_US
dc.language.isoen_US
dc.publisherAmerican Chemical Society (ACS)en_US
dc.relation.isversionofhttps://doi.org/10.1063/1.4971166en_US
dc.rightsCreative Commons Attribution-Noncommercial-Share Alikeen_US
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/4.0/en_US
dc.sourceProf. Van Voorhis via Erja Kajosaloen_US
dc.titleCondensed phase electron transfer beyond the Condon approximationen_US
dc.typeArticleen_US
dc.identifier.citationMavros, Michael G. et al. “Condensed Phase Electron Transfer Beyond the Condon Approximation.” The Journal of Chemical Physics 145, 21 (December 2016): 214105en_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Chemistry
dc.contributor.approverVan Voorhis, Troyen_US
dc.contributor.mitauthorMavros, Michael George
dc.contributor.mitauthorHait, Diptarka
dc.contributor.mitauthorVan Voorhis, Troy
dc.relation.journalJournal of Chemical Physicsen_US
dc.eprint.versionAuthor's final manuscripten_US
dc.type.urihttp://purl.org/eprint/type/JournalArticleen_US
eprint.statushttp://purl.org/eprint/status/PeerRevieweden_US
dspace.orderedauthorsMavros, Michael G.; Hait, Diptarka; Van Voorhis, Troyen_US
dspace.embargo.termsNen_US
dc.identifier.orcidhttps://orcid.org/0000-0002-7499-1017
dc.identifier.orcidhttps://orcid.org/0000-0001-7111-0176


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