Peter Rossky is supported by a grant from the Theoretical and Computational Chemistry Program to continue his research on quantum simulation of chemical dynamics in solution. He will the continue the development of theoretical and computational techniques to study solvent effects on excited state dynamics of chemical systems in nonaqueous solvents. The role of environmental dynamics on solute quantum state amplitude coherence and dephasing will be explored using the instantaneous normal mode description of condensed phase dynamics. Applications include the study of the spectroscopy and electron transfer dynamics of betaine-30 in acetonitrile and methanol solvents and the solution phase bimolecular complex between tetracyanoethylene and hexamethylbenzene. Theoretical treatments will be used to interpret the considerable ultrafast time resolved and resonance Raman data for these systems.
The fact that most chemical reactions occur in solution provides a strong impetus for both experimental and theoretical research to elucidate the molecular motions that determine the course of a chemical reaction and that influence the energy flow within the solute and between the solute and its environment. A detailed molecular understanding of the role that solvation plays in chemical reactions could have a significant impact on the optimization of a number of commercial synthetic processes.
