Adiabatic Analysis of Quantum Dynamics

Abstract

It is extremely difficult to describe reactivity in many dimensions when employing quantum mechanics. We have developed a new visualization method based upon the projection of a wave packet onto the optimum adiabatic basis set along the reaction coordinate. The technique enables a quantitative analysis of the populations of the intermediate states as the reaction proceeds. The method is illustrated by studying the classical and quantum dissociation dynamics of hydrogen molecules on a W(100) surface, using a previously calculated ab initio potential energy surface.