Theoretical Study of Chemical Reaction Dynamics

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John Zhang of New York University is supported by the Theoretical and Computational Chemistry Program to develop practical computational methods to study reaction dynamics of polyatomic molecules with an emphasis on gas-surface reaction. A reduced dimensionality strategy is used to eliminate unimportant degrees of freedom, while preserving important dynamical effects and the quantitative treatment. The theoretical method uses the semi-rigid vibrating rotor target (SVRT) model as a general, practical, and quantitative dynamics approach to study reaction dynamics involving complex or polyatomic molecules. The basic SVRT model will be improved by including adiabatic correction for neglected degrees of freedom and additional vibrational coordinates. These theoretical methods will be applied to the study of chemisorption dynamics of polyatomic molecules, focusing on methane and other hydrocarbons that are important in catalysis. The development of quantitative computational methods to study polyatomic reaction dynamics is of enormous importance in enabling the understanding and prediction of complex chemical and biological phenomena using computer simulations. Despite the success of several reactive scattering approaches in treating chemical reactions, these approaches currently cannot handle large scale scattering calculations because of intensive computational requirements. This effort aims to develop methodology that can be realistically applied to study complex chemical reactions using currently available computational resources. Applications will be geared toward improved understanding of systems that are important in understanding chemical catalysis, such as the reaction of methane and other hydrocarbons on metal surfaces.