Molecular Orbital Calculations on Copper Chloride Complexes

Abstract

The following paper describes a molecular orbital calculation of the Wolfsberg-Helmholz type. However, in contrast to the usual empirical determination of the Hii integrals, these integrals are here computed from the wave functions of the free ions. The calculation is performed on Cu in a tetrahedral, square planar and octahedral environment of Cl, the results being subsequently compared. © 1966 Springer-Verlag.