A direct dynamics study of the F q C H TM C H F q H 2 4 2 3 product energy distributions

Ab initio direct dynamics was used to calculate product energy distributions for the F q C H TM C H F q H 2 4 2 3 reaction. A broad product translational energy distribution, similar to that observed experimentally, is found when the trajectories are initialized with a statistical vibrational energy distribution at the exit channel barrier. The trajectories show that, on average, orbital angular momentum is conserved in going from the exit channel barrier to products, and a model which incorporates this dynamical constraint reproduces the ensemble averaged trajectory results. q 1998 Elsevier Science B.V. All rights reserved.