The Theoretical and Computational Chemistry Program of the Chemistry Division is supporting a project directed by Dr. Scheiner to investigate excited state proton transfer reactions. Ab initio quantum mechanical methods are being used to determine the potential functions of the excited states of some model systems and then a system containing an intra- molecular hydrogen bond. Reaction rates and deuterium isotope effects are being computed. %%% Proton transfer reactions involved in many enzyme-catalyzed biological processes have been extensively investigated by both theoretical and experimental methods, but little is yet known regarding the nature of similar reactions between excited molecular states. The potential energy surface of such excited states may differ radically from that of the ground state and quite different kinetic behavior may follow. Such systems are being investigated in the current project.
