Theoretical Studies of State to State Chemistry

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This project in the Theoretical and Computational Chemistry Program is directed at the development and application of new methods for describing state resolved unimolecular and bimolecular reactions in the gas phase. Quantum reactive scattering methods will be employed to treat reactions with nonlinear reaction paths, deep wells, or special mass combinations. Semiclassical trajectory methods will be used to simulate processes involving Van der Waals clusters and/or highly excited molecules. By clarifying the fundamental dynamics of chemical reaction mechanisms, these studies will contribute to the eventual goal of being able to apply theoretical considerations to control the course of desired chemical processes.