Semiempirical calculations on the electronic structure and molecular energy levels of complex compounds

Abstract

Semiempirical CNDO calculations have been performed on several compounds containing either a transition-metal ion or atoms of the third row of the periodic table. The molecular energies obtained have been compared with those found using ab initio calculations, where available ([NiF₆]^4–, [CuCl₄]^2–, [CuF₄]^2–, and [NiF₄]^2–) or with already known photoelectron spectra.

A general qualitative agreement between Semiempirical and ab initio or experimental results is found for both classes of compounds which encourages further investigation in this field.