Abstract

Molecular orbital calculations have been made for the Cu(II) ion in octahedral arrays of fluoride ions. The results indicate that the equilibrium position of the metal ion is displaced from the centre of the octahedron for the octahedral arrays which correspond to sodium fluoride and potassium fluoride lattices. In the array corresponding to lithium fluoride no distortion is predicted. The optical absorption spectra have also been recorded for this ion in a number of NaCl-type lattices of type MF, MCl and M′O, and these can be interpreted in terms of these distortions.

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