With this grant in the Theoretical and Computational Program of the Chemistry Division, Professor Webster will calculate the dynamics and reactions of isolated molecules and perform simulations of solvation and vibrational relaxation in molecular liquids. A newly developed quantum molecular dynamics algorithm for the real-time simulation of quantum dynamics in condensed matter will be used to model the transient bleach recovery of the absorption of excess electrons in molecular liquids. The techniques will be extended to many-body quantum dynamics in order to accurately describe vibrational relaxation and vibration-rotation and vibration-vibration energy transfer in neat liquids and in mixtures. Environmental perturbations on electronic structure will be incorporated into the quantum molecular dynamics algorithm either through parameterization of environmental effects or through electronic calculations performed in parallel with dynamics runs. This hybrid scheme will describe the dynamics responsible for electronic relaxation, electronic dephasing and line widths, and the chemistry of radicals and open shell species in solution. %%% This Presidential Young Investigator award will support the research of Dr. Frank J. O. Webster in the area of molecular dynamics. These simulations of molecular dynamics in solutions will lead to a better understanding of chemical reactions, nonlinear transport, and photoselective chemistry in solution.
