TOTAL INTEGRAL REACTIVE CROSS-SECTIONS FOR F+H-2-]HF+H - COMPARISON OF CONVERGED QUANTUM, QUASI-CLASSICAL TRAJECTORY AND EXPERIMENTAL RESULTS

We report converged quantum total integral reactive cross sections for the reaction F + H-2 --> HF + H, for initial rotational states j(i) = 0 and 1, using a time-dependent method. Our results are compared to classical results and to the experimental results of Neumark et al. Strong quantum effects are found in the threshold region for both initial states; i.e. in the dependence of the reaction on initial state for low energies. The classical results agree better with experiment than to the quantum results; this appears to be due to errors in the potential used.