ADIABATIC ANALYSIS OF QUANTUM DYNAMICS

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