APPLICATION OF DISCRETE TRANSFORM METHODS TO REACTIVE SCATTERING IN CURVILINEAR COORDINATES - DISSOCIATIVE ADSORPTION OF H-2 ON NI

The dissociative adsorption of H-2 over a hat Ni surface is modelled q uantum mechanically via a time-dependent pseudo-spectral approach whic h uses transform methods in curvilinear coordinates. These discrete an gular (Legendre) and radial (Bessel) transforms, which have not previo usly been applied to reactive scattering problems, are briefly reviewe d. Results are presented for the dissociation probability of H-2 as a function of the molecule's initial translational energy and rotational state. Our approach is compared with other formulations of reactive s cattering, and the inclusion of additional degrees of freedom is discu ssed. The application of these methods to Eley-Rideal reactions is exa mined.