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dc.creatorWilliams, C. F.en_US
dc.creatorHerbert, J. M.en_US
dc.date.accessioned2009-07-29T12:44:32Z
dc.date.available2009-07-29T12:44:32Z
dc.date.issued2009en_US
dc.identifier2009-FA-02en_US
dc.identifier.urihttp://hdl.handle.net/1811/38093
dc.descriptionM.A. Rohrdanz, K.M. Martins, and J.M. Herbert, \textit{J.~Chem.~Phys.en_US
dc.descriptionAuthor Institution: Ohio State Chemistry Department, Newman and Wolfrom Lab, 100 W. 18th Avenue Columbus, OH, 43210en_US
dc.description.abstractTime-Dependent Density Functional Theory (TDDFT) with long range corrected functionals \textbf{130} 034107 (2008).} can give accurate results for the energies of electronically excited states involving Intramolecular Charge Transfer (ICT) in large molecules. If this is combined with a Molecular Mechanics (MM) representation of the surrounding solvent this technique can be used to interpret the results of condensed phase UV-Vis Spectroscopy. Often the MM region is represented by a set of point charges, however this means that the solvent cannot repolarize to adapt to the new charge distribution as a result of ICT and so the excitation energies to ICT states are overestimated. To solve this problem an algorithm that interfaces TDDFT with the polarizable force-field AMOEBA is presented; the effect of solvation on charge transfer in species such as 4,4'dimethylaminobenzonitrile (DMABN) is discussed.en_US
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleINTRAMOLECULAR CHARGE TRANSFER STATES IN THE CONDENSED PHASEen_US
dc.typeArticleen_US


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