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The interrelation between theoretically determined vertical ionization potentials in transition metal compounds based on the ∆SCF approximation (I v,j  ∆SCF ) and based on the “transition operator (TO)” method (I v,j  TO ) has been investigated. Numerical results in the outer valence region have been obtained by means of semiempirical INDO calculations. The difference between the calculated ionization energies (I v,j  ∆SCF  and I v,j  TO ) is enlarged with increasing atomic numbers of the transition metal center due to noncompensating terms in third order of perturbation. The neces­sary conditions for the imbalance of both theoretical procedures are large two-electron interaction integrals and highly populated transition metal hole-states. Both requirements are enhanced by going from the left side of the 3d series to the extreme right. For d 4 -d 6  complexes a simplified expression for I v,j  ∆SCF  has been derived containing only one third order element.

∆SCF and Transition Operator (TO) Calculations in the Theoretical Determination of Vertical Ionization Energies in Transition Metal Compounds