Theoretical Studies in Chemical Kinetics and Related Topics

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Rudolph Marcus of the California Institute of Technology is supported by the Theoretical and Computational Chemistry Program to carry out theoretical research on chemical reaction rates and related problems in the areas of ozone formation, ion transfer, and electron transfer. The unusual mass-independent isotope effect in ozone formation will be investigated, along with related experimentally observed pressure and temperature effects of the phenomenon. The recent theory of ion transfer across immiscible liquid-liquid interfaces will be further developed, along with theory for the approach of an ion to nano- and macro-surfaces, using the singular hydrodynamic behavior as a benchmark with comparison to available experiments and computer simulations. Finally, work on electron transfers at semiconductor/liquid interfaces will be extended with the aim of obtaining a simple local analytical or quadrature expression. This will provide a basis for examining existing phenomenological models, and enable testing of a perturbation approach for long-range electron transfer in DNA, plant photosystems, and other materials. All of these theoretical studies are motivated by current experimental results. The outcomes from this theoretical project are expected to impact several scientific and technological disciplines. The isotope studies will lead to improved insights into chemical reactions in the earth's atmosphere and other planetary atmospheres. Nanotechnology gains are expected with improved understanding of electrochemical processes. This research also has implications for electronic device construction and the understanding of chemical corrosion.