Theory of Chemical Dynamics

University Of California-Berkeley, Berkeley CA

Investigators

Abstract

William Miller of the University of California, Berkeley, is supported by the Theoretical and Computational Chemistry Program to develop the theoretical concepts and computational methodologies that aim to provide a quantitative description of many kinds of dynamical phenomena in molecular systems, focusing on chemical reactions. Applications of recently developed semiclassical initial value representation (SC-IVR) methodology to real molecular processes will be made, including projects that will both demonstrate and validate the methodology as well as enable specific applications. One application aims to determine molecular structure (i.e., the radial distribution function of some interesting degree of freedom) on a femtosecond timescale, and another is to simulate vibrational relaxation in clusters. Both of these phenomena have the possibility of exhibiting significant quantum effects that lie outside the realm of classical molecular dynamics. This research continues to explore the development of a potentially universal treatment of chemical dynamics, including the quantum mechanical effects that are important for very small particles. This approach may improve the predictive capabilities for chemical processes that occur in solids and solutions, with resulting impacts in chemistry, biology, physics, and nanoscience.