U.S.-Belgium Cooperative Research: Dynamics and Energetics of Electrons and Nuclei in Molecular Physics

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This three-year award will support collaborative research involving Yngve Ohrn and Erik Deumens of the University of Florida, Lucas Lathouwers of the University of Antwerp, and Jean-Marie Andre of the University of Our Lady of Peace in Namur, Belgium. The proposed research deals with time-dependent studies of electron and nuclear dynamics in molecular systems. In order to predict electron transfer rates and to distinguish between various transfer mechanisms, the investigators propose to use time-dependent variational principles and model wavefunctions for electrons. Electron transfer as a general phenomenon affects our thinking in virtually all areas of chemistry and in many areas of biology. Prior collaboration between Yngve Ohrn and Dr. Lathouwer's group at Antwerp has been highly productive and covered the development of theory and computational methods for the study of these processes at the submolecular level. The investigators propose to continue their theoretical work and modeling and apply the time-dependent methodology to extended polymeric systems. Dr. Andre's group provides the necessary expertise on polymer codes and polymeric systems. The project will continue to benefit from Dr. Lathouwer's expertise on model wavefunctions. These combined efforts will advance our understanding of the dynamics of electron transfer and contribute significantly to modern concepts in theoretical chemistry.