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dc.contributor.authorVan Voorhis, Troy
dc.contributor.authorKowalczyk, Timothy Daniel
dc.contributor.authorKaduk, Benjamin James
dc.contributor.authorWang, Lee-Ping
dc.contributor.authorCheng, Chiao-Lun
dc.contributor.authorWu, Qin
dc.date.accessioned2012-03-14T15:04:43Z
dc.date.available2012-03-14T15:04:43Z
dc.date.issued2010-05
dc.date.submitted2009-07
dc.identifier.issn0066-426X
dc.identifier.issn1545-1593
dc.identifier.urihttp://hdl.handle.net/1721.1/69649
dc.description.abstractDiabatic states have a long history in chemistry, beginning with early valence bond pictures of molecular bonding and extending through the construction of model potential energy surfaces to the modern proliferation of methods for computing these elusive states. In this review, we summarize the basic principles that define the diabatic basis and demonstrate how they can be applied in the specific context of constrained density functional theory. Using illustrative examples from electron transfer and chemical reactions, we show how the diabatic picture can be used to extract qualitative insight and quantitative predictions about energy landscapes. The review closes with a brief summary of the challenges and prospects for the further application of diabatic states in chemistry.en_US
dc.description.sponsorshipNational Science Foundation (U.S.) (NSF-CAREER Award (CHE-0547877)en_US
dc.description.sponsorshipDavid & Lucile Packard Foundationen_US
dc.description.sponsorshipAlfred P. Sloan Foundationen_US
dc.language.isoen_US
dc.publisherAnnual Reviewsen_US
dc.relation.isversionofhttp://dx.doi.org/10.1146/annurev.physchem.012809.103324en_US
dc.rightsCreative Commons Attribution-Noncommercial-Share Alike 3.0en_US
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/3.0/en_US
dc.sourceProf. Van Voorhis via Erja Kajosaloen_US
dc.titleThe diabatic picture of electron transfer, reaction barriers and molecular dynamicsen_US
dc.typeArticleen_US
dc.identifier.citationVan Voorhis, Troy et al. “The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics.” Annual Review of Physical Chemistry 61.1 (2010): 149–170.en_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Chemistryen_US
dc.contributor.approverVan Voorhis, Troy
dc.contributor.mitauthorVan Voorhis, Troy
dc.contributor.mitauthorKowalczyk, Timothy Daniel
dc.contributor.mitauthorKaduk, Benjamin James
dc.contributor.mitauthorWang, Lee-Ping
dc.contributor.mitauthorCheng, Chiao-Lun
dc.contributor.mitauthorWu, Qin
dc.relation.journalAnnual Review of Physical Chemistryen_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.orderedauthorsVan Voorhis, Troy; Kowalczyk, Tim; Kaduk, Benjamin; Wang, Lee-Ping; Cheng, Chiao-Lun; Wu, Qinen
dc.identifier.orcidhttps://orcid.org/0000-0001-6350-6672
dc.identifier.orcidhttps://orcid.org/0000-0001-7111-0176
dspace.mitauthor.errortrue
mit.licenseOPEN_ACCESS_POLICYen_US


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