Quantum mechanical reactive scattering: An accurate three-dimensional calculation

Abstract

Accurate three−dimensional (3−D) quantum−mechanical calculations of differential and total cross sections for the H + H2 exchange reaction on the Porter and Karplus potential energy surface have been performed. These are the first such calculations which are vibrationally and rotationally converged, and the results are believed to be accurate to 5% or better. They can serve as a comparison standard against which approximate methods can be tested.