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The electronic structure of a model "surface complex" consisting of a Ni diatom and an ethylene molecule has been calculated using the self-consistent-field, X, scattered-wave method. Comparison of calculated -orbital bonding shifts with recent photoemission spectra for chemisorption of ethylene on nickel favors a -bonded complex over a di--adsorbed 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.
Rösch et al. (Mon,) studied this question.