Abstract
A new criterion is presented for determining the contribution of a particular class or group of orbitals to a chemical bond. The new criterion is the diatomic energy contribution of particular orbitals to a bond. In neglect to differential overlap methods the total energy may be decomposed entirely into monoatomic and diatomic terms. The contribution of the electrons ind orbitals to the diatomic energy terms, which are responsible for holding a molecule together, have been calculated for an Fe-Fe bond of Fe12 and for the Fe-C bond of CO absorbed at an on-top site of an Fe12 cluster. This direct measure of thed electron contribution to the total energy indicates that thed orbitals are responsible for only a small contribution to the Fe-Fe binding energy and to the binding energy for absorbed CO. This occurs, despite there being larged orbital attractive diatomic energy terms, because a careful analysis indicates repulsive terms balance the attractive terms.
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