Theoretical Studies of the Photophysics of Mononuclear Copper(I) Complexes

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This starter grant is awarded by the Chemistry Division to Georgia Tech in support of the research of Charles D. Sherrill. Ab initio electronic structure methods will be used to provide a more detailed and quantitative understanding of the photophysics of heteroaromatic complexes of Cu(I) which have potential roles in energy conversion applications and as analytic probes. Geometrical relaxation and electronic distribution in the excited state will be elucidated.