Theoretical investigation of the optical spectra andgfactors for Cu²⁺in dioptase

Abstract

The optical spectra of Cu 2þ 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 ? , are also investigated from high-order perturbation formulae. The local structure of Cu 2þ in dioptase is obtained using these formulae. Theoretical results are in perfect agreement with experimental findings.