CHEMICAL DYNAMICS STUDIES OF HIGH ENERGY SPECIES

We report the results of a theoretical/computational research program to develop methods and to investigate the fundamental chemical dynamics of elementary processes important in systems that can potentially yield large amounts of energy when they react. We describe a research program designed to further develop methods and to perform dynamics calculations for fundamental reactions in polyatomic molecules in which tunneling, electronic nonadiabatic processes, and vibrationally mode-selected reactions occur using theoretical methods based on classical trajectories and transition-state theory. Semiclassical corrections were employed to treat nonclassical processes such as tunneling and electronic transitions..5,>93-0197