Competition between vibrational excitation and dissociation in collisions ofH2with Cu(100)

Abstract

A four-dimensional dynamics study was performed on vibrational excitation and dissociation of ${\mathrm{H}}_2$ in collisions with Cu(100). The potential-energy surface was taken from density-functional calculations. Large probabilities for vibrational excitation (≳10%) are obtained. Two-dimensional fixed-site calculations show that the vibrational excitation is due to impacts on the top site. Impacts on the bridge and hollow sites are more efficient in causing dissociation. © 1996 The American Physical Society.