Quasiclassical trajectory studies of N(2D)+ H2 reaction on a fitted ab initio potential-energy surface

Abstract

The dynamics of the N(²D)+ H₂ reaction has been investigated by quasiclassical trajectory calculations on a new potential-energy surface which was constructed on the basis of ab initio results. The calculated vibrational distribution for the NH product agreed well with that measured 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 constants 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 H₂ molecule collinearly and an NH radical is produced via the deep well corresponding to a stable NH₂. At a high collision energy, a perpendicular approach is found to be important in addition to the collinear approach.