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

该奖项将继续支持地球化学过程的原子描述以及地球化学和岩石学中动力学理论的发展方面的理论和实验工作。这项研究将继续完成在重要的地球化学气体分子、硅酸盐、铝硅酸盐和其他矿物中获得高质量的键合量子力学信息的任务。量子力学结果将被纳入势能函数，然后用于反应速率的动力学研究、动力学同位素效应的估计、分子动力学和蒙特卡罗模拟。这些研究将阐明原子物理学与地球科学家感兴趣的宏观热力学和动力学现象之间的关系。

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.