This project in the Theoretical and Computational Chemistry Program of the Chemistry Division is involved with a study of electronic non-adiabatic effects in state-to-state chemical reaction dynamics. Considerable use is being made of massively parallel supercomputers. Special attention is being played to the role of the "geometric phase" in influencing the reaction probabilities for such reactions as that between a hydrogen atom and a hydrogen molecule. %%% The theoretical description of very simple gas-phase chemical reactions such as that between a hydrogen atom and a hydrogen molecule is being advanced in this computational study which makes use of the latest in supercomputers.
