Molecule–corrugated surface scattering calculations using the close coupling wave packet method

Numerically exact quantum calculations for scattering of N2 off a model corrugated rigid lattice are reported. The computations were done using the recently developed close coupling-wave packet method for treating quantum scattering. Results for all energies in the range 0.010–0.040 eV are obtained from a single wave packet propagation. The calculations included even N2 rotor j states j=0–12, all mj’s, and sufficient grid points to describe diffraction states −8≤m≤8, −4≤n≤4, for a total of 13 923 channels. The computations, which required a total of 230 minutes of computer time, were carried out on the CRAY2 supercomputer at the University of Minnesota Supercomputer Center under National Science Foundation support.