CLASSICAL DYNAMICS FOR THE F+H2-]HF+H REACTION ON A NEW AB-INITIO POTENTIAL-ENERGY SURFACE - A DIRECT COMPARISON WITH EXPERIMENT

Quasi-classical trajectory calculations have been carried out for the F+H-2 reaction on a new ab initio potential energy surface. There is remarkably good agreement between the calculated and experimental vibrationally resolved differential and integral cross sections for all three collision energies studied experimentally. As in the experiments, the production of HF in the v'=2 vibrational state dominates, with smaller fractions in v'=1 and v'=3. A forward peak appears selectively for v'= 3, but is somewhat smaller than the experimental one.