Theoretical investigation of the optical spectra and g factors for Cu2+ in dioptase

The optical spectra of Cu(2+) in dioptase are calculated using crystal-field theory. Good agreement between measured and calculated energy values is obtained under D(4h) point-symmetry approximation. The electron paramagnetic resonance g factors, g(//) and g(perpendicular to), are also investigated from high-order perturbation formulae. The local structure of Cu(2+) in dioptase is obtained using these formulae. Theoretical results are in perfect agreement with experimental findings.