Theoretical studies of the first- and second-row transition-metal mono- and dicarbonyl positive ions

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Abstract
Ab initio calculations have been carried out on the first‐ and second‐row transition‐metal mono‐ and dicarbonyl positive ions. The bonding in these systems is discussed in detail. Trends in the series of mono‐ and dicarbonyl ions and between the first‐ and second‐row transition metals are explained in terms of a dominantly electrostatic bonding interaction and differences in metal ion state separations, ionization potentials, and s and d orbital sizes. Dissociation energies are presented and a detailed comparison is made with experimental data. Where reliable experimental data exists, agreement with the theoretical results is generally good. An exception is Mo(CO)+1,2, where the computed binding energies are much smaller than the experimental values.