Theoretical Simulations of Reactive and Nonreactive Scattering of Light Diatomic Molecules from Metal Surfaces: Past, Present, and Future
Figure 6
2D cut through the H2/Cu(111) PES obtained by applying the CRP interpolation method to set of DFT-PW91 data. This 2D cut represents a H2 molecule dissociating on a bridge site (see Figure 4).
