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dc.contributor.authorJensen, Kristopher T
dc.contributor.authorBenson, Raz L
dc.contributor.authorCardamone, Salvatore
dc.contributor.authorThom, Alex JW
dc.date.accessioned2019-05-01T11:49:25Z
dc.date.available2019-05-01T11:49:25Z
dc.date.issued2018-09-11
dc.identifier.issn1549-9626
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/292155
dc.description.abstractElectron transfer processes are ubiquitous in chemistry and of great importance in many systems of biological and commercial interest. The ab-initio description of these processes remains a challenge in theoretical chemistry, partly due to the high scaling of many post-Hartree--Fock computational methods. This poses a problem for systems of interest that are not easily investigated experimentally. We show that readily available Hartree--Fock solutions can be used as a quasidiabatic basis to understand electron transfer reactions in a Marcus framework. Non-orthogonal configuration interaction calculations can be used to quantify interactions between the resulting electronic states, and to investigate the adiabatic electron transfer process. When applied to a titanium-alizarin complex used as a model of a Gr\"atzel-type solar cell, this approach yields a correct description of the electron transfer and provides information about the electronic states involved in the process.
dc.description.sponsorshipMagdalene College, Cambridge for project funding for R.L.B. and K.T.J.
dc.publisherAmerican Chemical Society (ACS)
dc.subjectphysics.chem-ph
dc.subjectphysics.chem-ph
dc.titleModelling Electron Transfers Using Quasidiabatic Hartree-Fock States
dc.typeArticle
prism.endingPage4639
prism.issueIdentifier9
prism.publicationDate2018
prism.publicationNameJournal of Chemical Theory and Computation
prism.startingPage4629
prism.volume14
dc.identifier.doi10.17863/CAM.39307
dcterms.dateAccepted2018-07-30
rioxxterms.versionofrecord10.1021/acs.jctc.8b00379
rioxxterms.versionAM
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserved
rioxxterms.licenseref.startdate2018-09-11
dc.contributor.orcidBenson, Raz [0000-0002-9746-1860]
dc.contributor.orcidThom, Alexander [0000-0002-2417-7869]
dc.identifier.eissn1549-9626
rioxxterms.typeJournal Article/Review
pubs.funder-project-idRoyal Society (uf110161)
cam.issuedOnline2018-07-30
rioxxterms.freetoread.startdate2019-07-30


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