QUANTUM DYNAMICS OF THE THREE-DIMENSIONAL FLUORINE + HYDROGEN REACTION: WAVEFUNCTION ANALYSIS AND ENERGY DISTRIBUTION IN THE TRANSITION STATE

Three dimensional electronically adiabatic scattering calculations for the F+H(,2) reaction are analyzed theoretically. Maps showing the wavefunction density and flux clearly illustrate the quantum nature of the reaction. From these figures we can "see" the production of vibrationally and rotationally inverted produce HF molecules as the reaction proceeds and can locate important FHH configurations where energy transfer processes occur. The average rotational and vibrational entropies in the transition complex region help to clarify the importance of various channels in producing excited products.