Calculation of the electronic structure of ethylene bonded to diatomic nickel and correlation with Ni-C2H2photo–emission data

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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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