Quantum chemistry of surface chemical reactivity

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    Abstract

    The quantum chemist's and surface physicist's view of the surface chem. bond are illustrated by means of chemisorption of CO as an example with 23 refs. Between adsorbate and metal surface, bonding as well as antibonding orbital fragments are formed. For mols. the adsorption geometry is a sensitive function of the balance of the repulsive atop directing interaction, resulting from the occupation of antibonding orbital fragments, and the high coordination directing bonding interaction. The bonding contribution to the surface chem. bond energy relates to the surface group orbital local d. of states around the Fermi level, as long as the orbital interactions are weak. The concepts of Pauli repulsion and group orbital LDOS can be used to provide a quantum-chem. basis to metal promotion
    Original languageEnglish
    Title of host publicationFundamental aspects of heterogeneous catalysis studied by particle beams : NATO advanced study institute, held September 3-14, 1990, Alicante, Spain
    EditorsH.H. Brongersma, R.A. van Santen
    Place of PublicationNew York
    PublisherPlenum Press
    Pages83-111
    ISBN (Print)0-306-44002-4
    DOIs
    Publication statusPublished - 1991

    Publication series

    NameNATO ASI Series, Series B: Physics
    Volume265
    ISSN (Print)0258-1221

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