Microdynamics study on reaction of atom H and radical NH (Chi(3)Sigma)

The dynamics of the H + NH-->N + H-2 reaction has been investigated by mean s of the 3-atom model quasiclassical trajectory approach. The LEPS potentia l energy surface is employed in the study, which is obtained from the ab in itio results and has an early saddle point in the minimum energy path, The results indicate that the reaction product H-2 is mainly scattered backward , and the reaction is found to occur via a direct channel. The product H-2 is in a cold excitation of rotational state, but has a hot vibrational exci tation. Based on the potential surface and the trajectory analysis, the rea ction mechanism has been explained successfully.