Quantum and Classical Approaches to Chemistry in Condensed Phases

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In this project supported by the Theoretical and Computational Chemistry Program of the Chemistry Division, Schwartz will study chemical reaction dynamics in condensed phases and complex systems using both quantum mechanical and classical methods. The PI will develop his existing approach to extended modes in liquids as well as a quantum Kramers methodology for examining the dynamics of chemical reactions in condensed phases. A new enzymatic system will be studied in detail using both this quantum methodology and a classical approach to discover rate-promoting vibrations in complex systems. The investigation of the dynamics of enzyme reactions and the search for "promoting vibrations" addresses central problems in chemical and biological systems, such as the catalytic importance of such vibrations.This project presents a balance between developing new theory and applying it to interesting and important problems in both isotropic fluid systems as well as in highly anisotropic environments such as enzymes. The proposed research will provide an approach for predicting rates for chemical reactions in which quantum effects are important. The results are applicable to biological systems as well as to systems in other branches of chemistry and materials science where electron- and proton-transfer reactions are important.