Theory of Chemical Reactions in Solution and at Surfaces

University Of Colorado At Boulder, Boulder CO

Investigators

Abstract

James T. Hynes of the University of Colorado is supported by the Theoretical and Computational Chemistry Program for research which is extending and improving his prior work on the theory of chemical reactions in solution and at surfaces. Three projects are being carried out: (1) a theoretical description of dynamics involving conical intersections; (2) a study of the vibrational dynamics of water molecules in the solvation shell of ions; and (3) three topics in atmospheric chemistry including the mechanism of nitric acid uptake on ice surfaces, the role of nitrate aerosols in the stratosphere and a proposed mechanism of prebiotic peptide bond formation involving aersol surfaces. The work is having a broad impact in atmospheric chemistry and biochemistry.