Theoretical treatment of chemisorption using an Ab initio SCF Green‐matrix formalism

We present a treatment of chemisorption that uses the Green matrix of the surface and the admolecule, as well as a cluster calculation of a small surface cluster. Since full HF‐SCF ‐band structures with nonlocal exchange are available now for larger systems for a couple of years, it is possible to treat the substrate surface and the admolecule on equal footing. This offers a natural way to solve the embedding problem. We have applied the formalism to the adsorption of H 2 on beryllium and show that in contrast to cluster calculations there appears a binding, which is experimentally verified.