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Semi-Empirical Molecular Orbital Calculations Relevant to Adsorption and Catalysis on Metal Surfaces

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Computers in Chemical Education and Research

Abstract

The development of modern large electronic computers has led to major developments in theoretical approaches to surface chemistry. The application of semi-empirical quantum theory to surface chemistry is illustrated by calculations for clusters, adsorbed species (largely H atoms and CO) and, reactions of diatomic molecules on transition metal clusters. It is concluded that semi-empirical molecular orbital calculations have already demonstrated their utility to surface chemistry by presenting results that have modified the thinking of surface scientists about some surface processes. In particular the semi-empirical calculations brought to everyone’s attention the fact that metal s and p orbitals play an important role in chemisorption when previously attention had been focused almost exclusively on d orbitals. Also semi-empirical calculations gave a new interpretation for the ultraviolet photo-electron spectrum of CO adsorbed on Ni, which has subsequently received experimental support. In addition the semi-empirical calculations provide some guideline numbers in the use of molecular orbital theory as a framework within which to correlate and discuss experimental data such as catalytic reactivity on alloys.

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Author information

Authors and Affiliations

  1. Department of Chemistry, University of Arkansas, Fayetteville, Arkansas, 72701, USA

    George Blyholder

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  1. George Blyholder
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Editor information

Editors and Affiliations

  1. Instituto Venezolano de Investigaciones Cientificas, Caracas, Venezuela

    Eduardo V. Ludeña

  2. University of Illinois, Chicago Circle Chicago, Illinois, USA

    Nora H. Sabelli

  3. Science Applications, Inc., Schaumburg, Illinois, USA

    Arnold C. Wahl

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© 1977 Springer Science+Business Media New York

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Blyholder, G. (1977). Semi-Empirical Molecular Orbital Calculations Relevant to Adsorption and Catalysis on Metal Surfaces. In: Ludeña, E.V., Sabelli, N.H., Wahl, A.C. (eds) Computers in Chemical Education and Research. Springer, Boston, MA. https://doi.org/10.1007/978-1-4684-2406-5_10

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  • DOI: https://doi.org/10.1007/978-1-4684-2406-5_10

  • Publisher Name: Springer, Boston, MA

  • Print ISBN: 978-1-4684-2408-9

  • Online ISBN: 978-1-4684-2406-5

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