SPECTRA OF SYNTHETIC ZEOLITES CONTAINING TRANSITION METAL IONS .I. THEORY OF D9(D1) AND D8(D2) ELECTRON CONFIGURATION IN CRYSTAL FIELD OF D3H SYMMETRY

The d9(d1) and d8(d2) electronic configurations subjected to the perturbation of D3h, symmetry have been investigated in order to obtain theoretical background for the interpretation of the electronic spectra of transition metal ions in the crystal lattice of synthetic zeolites. The 2D term of the free d1 electron splits into three terms 2A′1, 2E′ and 2E″ the term order and energy being determined by the integrals G2 and G4. The term scheme for splitting of the d2(d8) configuration by the above field has been determined and the quantitative results represented by two-parameter graphs for the system d8. The ground state is a triplet for any ratio G2 G4 and any strength of the crystal field and hence the ion is always paramagnetic. © 1968.