Theoretical Studies of Vibrational Energy Relaxation in Condensed Media

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Michael Herman is supported by a grant from the Theoretical and Computational Chemistry Program to perform theoretical studies on vibrational relaxation in liquids. He will apply path-integral Monte Carlo computer simulation techniques to the calculation of the relaxation rate for vibrational populations of small molecules in simple solvents. He will continue to refine the methodology for conditioning of the highly oscillatory integrands which occur in real time discretized path integrals. In the initial phase of the project only low lying vibrational excitations of diatomics in simple solvents will be considered. After sufficient numerical experience has been gained from these systems, he will consider systems with highly vibrationally excited diatomics and polyatomics for which the full path integral theory is required. %%% Theoretical studies of vibrational relaxation in liquids is important in the field of chemistry because the rate at which molecules gain and lose vibrational energy influences their rates of chemical reaction, their energy transport properties and their experimentally observed spectra.