Abstract
The dissociative chemisorption of molecular hydrogen on the gold surface, modeled by a seven atom cluster, has been studied using explicitly correlated wave functions. The spin-orbit effect on the barrier was calculated using the microscopic spin-orbit Hamiltonian. The reaction is found to be endothermic by about 33kcal/mol with a barrier to dissociative chemisorption of about 45kcal/mol. The barrier to associative desorption is estimated to be of the order of 12kcal/mol. The spin-orbit effect on the barrier was 1.2kcal/mol and estimated to be insignificant for the infinite surface.
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