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. More accurate versions of the semiclassical initial value representation (SC-IVR) methodology, such as the forward-backward approach (FB-IVR), will be developed into a method that is able to describe many types of quantum phenomena, such as coherence, tunneling, and zero-point energy effects. The capabilities of the new developments will be tested on a variety of applications, including molecular spectroscopy and dynamics on a femtosecond time scale. 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.