James Hynes of the Chemistry Department of the University of Colorado is funded by the Physical Chemistry Program of the Chemistry Division to study the kinetic theory of prototype reactions in solutions, small clusters and at surfaces. Quantitative predictions and qualitative interpretations will be provided for experiments. The calculations will be carried out using quantum electronic structure methods, molecular dynamics, analytic theories and models. The solution phase research will focus in two areas: (1) Excited photon transfer reactions (ESPT) in which acidity is dramatically increased by photoexcitation. (2) Reaction dynamics in electrolytes. The dynamics of prototype unimolecular SN1 ionization reaction of tertiary butyl chloride in salt solutions will be studied. Furthermore, heterogeneous surface chemical reactions responsible for the depletion of the ozone in the upper atmosphere will be investigated. By far the majority of reactions which are of interest to chemists take place in the solution phase, and the most important solvent is water. The effect which the presence of aqueous solvent has on a chemical reaction is still not fully understood. Hynes is applying a combination of theory and computer simulations to determine the molecular nature of solvent-solute interactions and their effect on the rates of chemical reactions in solution. He is also applying these theoretical methods to studies of important environmental problems such as acid rain and ozone depletion.
