Ultrafast Studies of Chemical Reactions in Simple Liquids

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Professor Charles Harris is supported by a grant from the Theoretical and Computational Chemistry Program to study solvent effects on reaction dynamics of polyatomic unimolecular decomposition reactions. He plans to systematically investigate the picosecond and femtosecond unimolecular dissociation reactions of a variety of polyatomic molecules including transition metal carbonyls in liquid xenon, krypton and other simple supercritical solvents such as carbon monoxide and carbon dioxide. The primary focus of the experimental part of the research will be to determine the quantitative effect of the solvent density and temperature on the individual steps associated with the liquid state reactions. In addition, theoretical studies will be pursued which will include simulating the reactions using molecular dynamics and generalized Langevin dynamics. %%% Most chemical reactions of practical importance take place in solution. It is known that the reactions which occur in solution are influenced by the interaction of the reacting species with the solvent molecules which tend to enclose the reactant molecules in solvent cages. Nevertheless, the theoretical understanding of the effects of solvent on a chemical reaction are not well understood. The research being performed by Professor Harris will help to elucidate the mechanism by which solvent molecules influence chemical reactions in solution, and will lead to improved theories for improving our understanding of this important phenomenon.