Theoretical Studies of State to State Chemistry

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George Schatz is supported by the Theoretical and Computational Chemistry Program to develop and apply new theoretical methods for determining quantum state-resolved information about chemical reactions. This research emphasizes four areas, including bimolecular reactions of vibrationally excited polyatomic molecules, electronically nonadiabatic reactions, vector properties associated with reactions, and bimolecular systems involving more than four atoms. The chosen applications are selected because of their importance to current experiments in atmospheric chemistry and combustion modeling.For certain kinds of chemical reactions, the combination of theory with computation can determine rate constants at an accuracy competitive with experiment. One such class consists of gas-phase bimolecular reactions relevant to combustion and atmospheric chemistry. The ability to model the macroscopic evolution of such complex reacting systems is crucially dependent on rate information for hundreds of elementary steps, including those not amenable to experiment. Theoretical methods can determine the potential energy surfaces and associated dynamics of these reactions, as well as assist in the modeling of many molecular beam and laser chemistry experiments.