Six-dimensional quantum dynamics of dissociative chemisorption of (v=0, j=0) H-2 on Cu(100)

Six-dimensional quantum dynamics calculations are now possible for fully activated dissociative chemisorption of Ha We present results for the reaction of (v = 0, j = 0) H-2 on Cu(100); The potential energy surface was taken from density functional theory (DFT), using the generalized gradient approximation. Comparison to experiment suggests that, on average, the DFT method overestimates the barriers to dissociation by 0.18 eV for H-2 + Cu(100).