Dynamical Studies of Confined and Extended States of Excess Electrons in Dense Disordered Media

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David Coker is supported by a grant from The Theoretical and Computational Chemistry Program to perform theoretical calculations and numerical simulations on solvated electrons. Many important chemical and biochemical reactions involve electron transport in solution. These calculations will provide a deeper fundamental understanding of electron transport and electron-solvent interactions in solution. Coker will develop computational techniques to model nonadiabatic dynamics of excited localized states of excess electrons in condensed disordered systems. Surface hopping trajectory methods will be empolyed to generate initial guesses for the nonadiabatic paths of the classical solvent coordinates. These trajectories will be refined using iterative or simulated annealing techniques to search for paths with minimum classical action. A fast Fourier transform technique will be employed to project the excess electronic wave function for the rapidly varying potentials studied.