RUI: Theoretical Investigation of Electronic Coupling Elements in Electron Transfer Reactions

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Robert Cave of Harvey Mudd College, a RUI institution, is supported by the Theoretical and Computational Chemistry Program in the Division of Chemistry to investigate electronic coupling elements in electron transfer reactions. He will use his own recently published methods to treat ground and excited state electron transfer reactions in a variety of systems of experimental interest. He will address orientation and distance dependences of electronic coupling with and without solvent, superexchange processes in hydrogen-bonded transition metal adducts, and effects of thermal averaging and dielectric continuum electrostatics on the electronic coupling matrix element. Electron transfer processes play an important role in a wide variety of chemical reactions, such as photosynthesis. The ubiquity and importance of these reactions in organic and inorganic chemistry has led to concerted experimental and theoretical research attempting to unravel the details of this simplest of chemical reactions. Sophisticated electronic structure methods in combination with molecular dynamics simulations are being used in this study to characterize donor-acceptor electron coupling in electron transfer reactions.