6-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 ful ly activated dissociative chemisorption of Ha We present results for t he reaction of (v = 0, j = 0) H-2 on Cu(100); The potential energy sur face was taken from density functional theory (DFT), using the general ized gradient approximation. Comparison to experiment suggests that, o n average, the DFT method overestimates the barriers to dissociation b y 0.18 eV for H-2 + Cu(100).