Surface Frontier Molecular Orbitals

If, to a first approximation, the sites described can be considered as “surface complexes”, then methods for calculating electron energy levels of normal complexes could be applied to determining the electron energy levels of these sites as well. The Angular Overlap Model (AOM) is particularly suite...

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Bibliographic Details
Published inHeterogeneous Catalysis for the Synthetic Chemist pp. 51 - 66
Main Author Augustine, Robert L.
Format Book Chapter
LanguageEnglish
Published CRC Press 1996
Edition1
Subjects
Edge Atoms
Comer Atoms
LUMO
Surface Atoms
Surface Complexes
STO
Oxygen Insertion
FMO Representation
Reductive Elimination
Alkene Hydrogenation
Monoxide
Wide Edge
Saturation Sites
FMO
Alkene Adsorption
Palladium
Homo
Face Atoms
Palladium Catalyst
Angular Component
Electron Energy Levels
Corner Atoms
Yz Orbitals
Metal Catalyst Particle
Overlap Integral
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Summary:If, to a first approximation, the sites described can be considered as “surface complexes”, then methods for calculating electron energy levels of normal complexes could be applied to determining the electron energy levels of these sites as well. The Angular Overlap Model (AOM) is particularly suited for this task. This is a simple approximation of the full molecular orbital treatment that contains all of the important characteristics of M-L interactions. AOM assumes that the energy values for the entire complex can be considered to be the sum of the energies of each single M-L interaction. In addition to the angular component of the overlap integral there is also a radial component that is a function of the specific M and L and the distance between them. These values and comparable data for other metals can be used in Frontier Molecular Orbital (FMO) considerations of adsorptions and catalytic reactions taking place on specific sites.
ISBN:0824790219
9780824790219
DOI:10.1201/9781003067122-4