Quantum wavepacket investigation of Eley Rideal formation of H2 on a relaxing graphite surface

A wavepacket study of the dynamics of H2 formation through a collinear Eley Rideal mechanism that explicitly handles the substrate relaxation effects is presented. The substrate used is a planar polycyclic aromatic hydrocarbon (PAH) which exhibits some strong similarities with a perfect graphite (0 0 0 1) surface. The collision energy range investigated lies between 0.4 meV (T=5 K) and 0.46 eV. The reaction probability is large, except at very low collision energy. Most of the available energy goes into H2 vibration. The substrate relaxation facilitates the reaction.