QUASI-CLASSICAL TRAJECTORY STUDIES OF N(D-2)-2 REACTION ON A FITTED AB-INITIO POTENTIAL-ENERGY SURFACE(H)

The dynamics of the N(D-2) + H-2 reaction has been investigated by qua siclassical trajectory calculations on a new potential-energy surface which was constructed on the basis of ab initio results. The calculate d vibrational distribution for the NH product agreed well with that me asured by Dodd et al. (J. A. Dodd, S. J. Lipson, D. J. Flanagan and W. A. M. Blumberg, J. Chem. Phys., 1991, 94, 4301). The thermal rate con stants and isotope effects calculated on this surface were in moderate agreement with those recently determined. At a low collision energy, the N atom mainly approaches the H-2 molecule collinearly and an NH ra dical is produced via the deep well corresponding to a stable NH2. At a high collision energy, a perpendicular approach is found to be impor tant in addition to the collinear approach.