Theory of Chemical Dynamics

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William Miller of the University of California, Berkeley, is supported by the Theoretical and Computational Chemistry Program to develop theoretical concepts and methodologies that can provide a quantitative description of chemical dynamics, a kind of "ab initio chemical dynamics" akin to the ab initio quantum chemistry of electronic structure theory. New applications of these approaches to specific chemical systems will be carried out to illustrate or demonstrate the new methods and concepts. Computation of reactive flux correlation functions to give chemical reaction rates is a central topic for this effort, and exploration of processes in rare gas clusters using semiclassical (SC) initial value representation (IVR) approaches will continue. The overall goal is to cast the SC-IVR methodology in a form that will make it practical for virtually all systems for which classical molecular dynamics simulation is possible.This research aims 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 impact in important areas of chemistry, biology, and physics.