Molecular Orbital Studies on the Interaction of Single Transition Metal Atoms with NH3 and H2O Ligands
Open Access
- 1 April 1981
- journal article
- research article
- Published by Walter de Gruyter GmbH in Zeitschrift für Naturforschung A
- Vol. 36 (4) , 347-353
- https://doi.org/10.1515/zna-1981-0407
Abstract
The bond formation of 3d-metal atoms (Cr, Fe, Ni, Cu) with NH3 and H2O is investigated by an ab initio MO theory. In the case of NH3, coupling occurs mainly through the HOMO 3a1-levels ≙ (N lone pair), whereas with H2O the main contribution arises from σ-bond formation of the second highest occupied orbital (3a1 ≙O2pz). Results on the bond energies, electron populations and orbital energies are in qualitatively good agreement with experimental data on the adsorptive properties of these molecules on transition metal surfacesKeywords
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