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

Fleck O. | Zendy; Ladik J. | Zendy

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

Author(s) -

Fleck O.,

Ladik J.

Publication year - 1991

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.560390608

Subject(s) - chemisorption , beryllium , formalism (music) , ab initio , chemistry , embedding , computational chemistry , cluster (spacecraft) , adsorption , molecular physics , atomic physics , physics , computer science , organic chemistry , art , musical , artificial intelligence , visual arts , programming language

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.

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