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- W1980798082 abstract "An Anderson formalism including overlap is used to treat the chemisorption of carbon monoxide on the transition metals Cu, Ni and Pd. According to the generally accepted scheme only coupling of the 2π ∗ - and 5σ-orbitals of CO to the metallic d-states is regarded. The wave functions of the metal surface are approximated by a linear combination of atomic d-orbitals, which are oriented in such a manner that maximum overlap with the 2π ∗ -orbital of CO is achieved. The error involved in this procedure is absorbed into the only adjustable parameter B . Predictions are made for the electronic structure, i.e. the chemisorption levels and occupation numbers. Comparison with results of photoelectron spectroscopy, energy loss spectroscopy and infrared experiments is encouraging. The variation of adsorption energy with geometric location, crystallographic orientation and nature of the substrate metal is extensively treated and compared with experiment. It was possible for example to predict correctly the structure models derived from LEED data and the changes in adsorption energy associated with structural modifications due to varying coverage." @default.
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- W1980798082 date "1974-05-01" @default.
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- W1980798082 title "Theory of carbon monoxide chemisorption on transition metals" @default.
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- W1980798082 doi "https://doi.org/10.1016/0039-6028(74)90228-3" @default.
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