Abstract
Ab initio molecular-orbital calculations of the carbonyls of 3d transition metals are used to indicate the tilted metal-CO complex as the molecular state precursor of CO dissociation on 3d surfaces. The present resonating-valence-bond mechanism for CO dissociation suggests that the tilted state may be observed in all dissociative 3d surfaces, that is, from Sc to Fe. Calculations of scandium monocarbonyl are used to understand the effects of inclination on electronic configuration and calculations of ${\mathrm{Cr}}_{2}$CO cluster are used to study CO dissociation on the Cr(110) surface and to explain the substantial reduction of CO binding modes found for the tilted state.
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