Orbital reorganization and its energies in the interaction of CO with Sc, Fe, and Cu

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Abstract
The interaction of CO with transition metals (M = Cu, Fe, and Sc) is analyzed using a newly developed method within the framework of the Hartree–Fock approximation. This method reveals reorganization of each orbital by the interaction and its energy contribution. To avoid the basis-set dependence in the energy partitioning, the orbital reorganization energy includes both polarization and charge-transfer effects; however, these effects are clearly distinguished by using orbital contours. The interaction in M–CO is discussed not only in terms of widely accepted components, such as metal 4s–4pσ polarization, CO 5σ – metal 3dσ donation, and metal 3dπ – CO 2π* backdonation, but also by using newly found components, metal 3dσ – 4s and 4s–3dσ polarization, CO 5σ – metal 4pσ donation, metal 3dσ – CO 6σ* back-donation, and CO 1π – 2π* polarization. Keywords: metal carbonyl, interaction energy, orbital reorganization.

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