Theory and Simulation of Condensed Phase Femtodynamics

点击翻译按钮获取中文摘要

Craig Martens is supported by a grant from the Theoretical and Computational Chemistry Program to study the theory and computer simulation of condensed phase dynamics on the femtosecond timescale. The research focuses on two objectives: 1) the development of generalized classical molecular dynamics simulations for systems undergoing nonadiabatic transitions based on a semiclassical limit of the quantum mechanical Liouville equation; and 2) the study of nonequilibrium nonlinear dynamics of highly perturbed bath degrees of freedom in model condensed phase chemical and photophysical processes. The techniques will be applied to the photodissociation of iodine in an Argon matrix, and will be compared with experimental data where possible.A number of new experimental probes are being developed make it possible to study individual molecules in complex environments. These ultrafast techniques enable chemists to examine chemical reactions on time and length scales that are unprecedented. These probes have shed new light on the effects that solvation has on a chemical reaction which could have long term technological benefits. Martens' research attempts to theoretically model these fundamental condensed phase dynamical processes.