Theory of Chemical Dynamics

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William Miller, University of California Berkeley, is supported by a grant from the Theoretical and Computational Chemistry Program to continue his research on theoretical gas-phase chemical dynamics. He will develop rigorous quantum methods for reaction rate constant calculations and semiclassical methods for simulations of complex dynamical processes. The quantum methodology will employ direct techniques that result in rate constants without all of the state-to-state details. Miller also will develop the semiclassical initial-value-representation method as a potentially universal treatment of molecular dynamics, including quantum effects, tunneling, and electronically non-adiabatic effects. Novel applications of these new methods will also be performed, e.g., resonance tunneling in the vinylidene/acetylene rearrangement. The goal of this research is to develop the 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. This research is directed at the most fundamental level of chemistry, i.e., the chemical reaction taking place in the gas phase between two colliding molecules. This very basic, yet highly complex, process is the simplest chemical reaction to which theory can be rigorously applied, and forms the basis for understanding all other more complex chemical processes.