Abstract
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, Xα, scattered-wave method. Comparison of calculated π-orbital bonding shifts with recent photoemission spectra for chemisorption of ethylene on nickel favors a π-bonded complex over a di-σ-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.
| Original language | English |
|---|---|
| Pages (from-to) | 1189-1192 |
| Number of pages | 4 |
| Journal | Physical Review Letters |
| Volume | 32 |
| Issue number | 21 |
| DOIs | |
| State | Published - 1974 |