DIFFERENTIAL CROSSSECTIONS FOR THE F-2 REACTION - A COMPARISON OF CLASSICAL TRAJECTORY RESULTS FOR 2 POTENTIAL-ENERGY SURFACES(H)

Classical trajectories were calculated for the F + H-2 reaction over t wo potential energy surfaces: (1) the well known Muckerman 5 surface ( Theoretical Chemistry: Advances and Perspectives 1981, 6A, 1) and (2) the recent surface of Stark and Werner (J. Chem. Phys. 1996, 10, 6515) . Integral cross sections, state specified cross sections, differentia l cross sections and product energy distributions were calculated for the two surfaces. Since the methods for calculating the trajectories a nd expressing differential cross sections were identical for both surf aces, the rather substantial differences in the results are clearly du e to differences in the potential surfaces. The results are discussed in terms of the special characteristics of the two surfaces.