Theoretical Studies of State to State Chemistry

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George Schatz of Northwestern University is supported by the Theoretical and Computational Chemistry Program to develop new theoretical methods for describing the dynamics of chemical reactions that take place in the gas phase. The overall project goal is to advance computational methods that provide a quantitative description of measurable properties of reactions involving atoms and small molecules (up to 6 atoms). Three interconnected research topics will be explored. First, reactions where spin-forbidden processes due to intersystem crossing are important will be described. Second, the effect of reagent vibrational excitation on the rate constants for reaction will be characterized, with particular emphasis on determining what kinds of reagent excitation are needed in order to achieve the most efficient reaction rates enhancements. Third, approaches for generating global analytical potential surfaces for simulating reactive processes will be explored. Research outcomes are expected to be useful for characterizing chemical reactions that are important in atmospheric and combustion chemistry, and in addition will find applications in describing laser chemistry and molecular beam experiments. The dynamics of chemical reactions in the gas phase continues to be a vibrant area of basic research. This project has relevant applications to atmospheric and combustion chemistry, as well as providing a fruitful meeting ground between theory and experiment. Ultimately, the outcomes of this research will spill over into other fields, including dynamics in liquids, biomolecular simulation, gas-surface dynamics, and materials chemistry.