Volume 58, 1974
From the journal:

Faraday Discussions of the Chemical Society

Calculation of the electronic structure of ethylene bonded to diatomic nickel and correlation with Ni-C2 H2 photo–emission data

N. Rösch  and  T. N. Rhodin  

Abstract

The electronic structure of a model “surface complex” consisting of a Ni-diatom and an ethylene molecule has been calculated using the SCF-Xα scattered-wave method. Comparison of calculated π-orbital bonding shifts with recent photoemission spectra for chemisorption of ethylene of nickel favours a π-bonded over a σ-diadsorbed complex. Charge distributions of various molecular orbitals indicate that the C—C double-bond is weakened more for the latter molecular arrangement suggesting such a complex as a likely intermediate in heterogeneous reactions.

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Article information

DOI
https://doi.org/10.1039/DC9745800028
Article type
Paper

Faraday Discuss. Chem. Soc., 1974,58, 28-34

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Calculation of the electronic structure of ethylene bonded to diatomic nickel and correlation with Ni-C2 H2 photo–emission data

N. Rösch and T. N. Rhodin, Faraday Discuss. Chem. Soc., 1974, 58, 28 DOI: 10.1039/DC9745800028

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