Semiclassical Molecular Dynamics Simulation of Surface Processes: Application to the Hydrogen Atom Recombination on Graphite

The semiclassical collisional method has been applied to get an insight into the most basic behaviors of the H2 formation after atom recombination on a graphite surface at TS 100 K. The scattering equations are integrated over an adiabatic potential energy surface used in a previous study. Compared with the previously obtained results at TS 10 K, important surface temperature effects on the recombination dynamics have been found.