Mean trajectory Gaussian wave packet approach to rotationally inelastic molecule–surface diffraction

The rotationally inelastic diffraction of H2 from a corrugated surface is investigated using a mean trajectory model. The center of mass motion is treated using Gaussian wave packets, which propagate on a rotationally averaged potential. This trajectory in turn drives the rotational transitions. The method is nonperturbative and allows for changes in mj, the rotational orientation, and agrees well with recent close coupling calculations. A connection is also made with the recent semiclassical trajectory work of DePristo. The effects of the attractive well depth on rotational excitation and diffraction are considered.