Abstract
The feasibility of employing the semiempirical MC SCF method to model chemical processes is analyzed with the aid of transition metal compounds in the lowest oxidation states. Using the nickel compounds Ni2, NiCO, Ni4, NiO, and Ni(CO)4 as examples, it is shown that with the multiconfiguration INDO method it is possible to give an accurate description of the molecular wave function form over a broad range of interatomic distances and to convey the relative order of the lowest molecular terms and the shape of potential curves. Parametrization of the transition metals M is proposed on the basis of spectroscopic data on the lowest term energies of the M0 atoms and the M+ ions.
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