A multiple Gaussian wave packet theory of H2 diffraction and rotational excitation by collision with solid surfaces

The Gaussian wave packets and the coupled channel method are combined to develop a theory of H2 diffraction and rotational excitation by collision with surfaces. This improves our previous work on H2 diffraction since it eliminates the mean trajectory approximation; it also extends Heller's work to problems in which the dynamics require the creation of new packets which must be coupled to each other as they are propagated through the interaction region. The approximations involved in the above Gaussian wave packet approach can be removed by extending a method proposed by Flect, Morris and Felt, which propagates the Gaussian wave function exactly and efficiently.