Quantum dissociation dynamics of H-2 and D-2 on a Ni-13 cluster

The dissociation dynamics of H-2 and D-2 an a rigid Ni-13 cluster has been investigated using a quantum mechanical model. The model is based on the spectral grid/fast Fourier transform technique and includes three variables which are treated quantum mechanically; the translational motion of the molecule normal to the cluster, the vibrational coordinate, and the polar orientation angle. The remaining three variables are fixed during the simulations. The dependence of the dissociation probability on the incident beam energy, initial molecular state and impact site has been examined. The probabilities for rovibrational excitation of the scattered flux have also been computed as function of incident beam energy and impact site. In addition, the dissociation probability has been averaged over the remaining three variables that define the impact site configuration. (C) 1997 American Institute of Physics.