A theoretical study of the chemisorption of molecular hydrogen on a seven atom gold cluster

The dissociative chemisorption of molecular hydrogen on the gold surface, m odeled by a seven atom cluster, has been studied using explicitly correlate d wave functions. The spin-orbit effect on the barrier was calculated using the microscopic spin-orbit Hamiltonian. The reaction is found to be endoth ermic by about 33 kcal/mol with a barrier to dissociative chemisorption of about 45 kcal/mol. The barrier to associative desorption is estimated to be of the order of 12 kcal/mol. The spin-orbit effect on the barrier was 1.2 kcal/mol and estimated to be insignificant for the infinite surface: (C) 20 01 Elsevier Science B.V. All rights reserved.