Quantum Mechanical Calculations of Potential Surfaces and Applications to Global Change, Mineral Physics and the Kinetic Theory of Petrologic Processes

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9316608 Lasaga This award will support continuing theoretical and experimental work on the atomic descriptions of geochemical processes and the development of kinetic theory in geochemistry and petrology. The research will continue the task of obtaining high quality quantum mechanical information on bonding in important geochemical gas molecules, silicates, aluminosilicates and other minerals. The quantum mechanical results will be incorporated into potential energy functions, which are then employed in kinetic studies of reaction rates, estimates of kinetic isotopic effects, molecular dynamics and monte carlo simulations. These studies will elucidate the relationship between atomic physics and macroscopic thermodynamic and kinetic phenomena of interest to earth scientists.