A first-principles potential energy surface and vibrational states for hydrogen on Cu(100)

Abstract

The adiabatic potential energy surface (PES) for atomic hydrogen on Cu(100) surface was investigated using density function calculations. The vibrational band structure was calculated for the atomic hydrogen using a discrete variable representation. The calculated vibrational frequencies were found to be converging with the experimental results. The results show that the the vibrational states A1 0, A1 1, E 1 and B2 1 of H/Cu(100) exhibit strong localized character and very narrow bandwidths and the other excited vibrational states have considerable localized character and broad bandwidths.