A time-dependent wave packet method using a DVR (discrete variable representation) is shown to provide an efficient approach to reactive scattering calculations. The DVR basis contraction method ensures that basis functions are not "wasted" in regions of highly repulsive potential surface which would otherwise occur in a standard direct-product basis expansion method. The efficacy of this method for reactive scattering is illustrated by a numerical calculation for 2D dissociative adsorption of H2 on a metal surface and a substantial reduction in the total number of basis functions is achieved in this example.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry