Theoretical Studies of Reactive Intermediates and Kinetic Simplification

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Rex Skodje is supported by a grant from the Theoretical and Computational Chemistry Progam to develop new methods to improve the understanding of dynamical chemical processes. Spectral quantization techniques will be applied to transition state dynamics, control procedures will be developed to optimize initial states, and applications will be made to gas-phase photodissociation spectra and gas-surface scattering resonances. Methods for reducing complex systems of coupled nonlinear kinetic equations to simpler lower dimensional models will also be developed. Applications will include combustion chemistry, vibrational relaxation kinetics, and the kinetics of adlayers on solid surfaces. Chemical reactions often proceed indirectly, i.e., by first forming an unstable intermediate and then on to final products. These intermediate species are often unstable and difficult to study experimentally. Therefore it is necessary to employ quantum mechanical simulations to characterize the dynamics of such systems. Many important problems such as atmospheric chemistry and combustion are modeled using nonlinear kinetic equations. New algorithms will allow the simplification of complicated networks of such equations.