CALCULATION OF CHARGE-TRANSFER ENERGIES AND IONIZATION-POTENTIALS OF MOS42- AND WS42- COMPLEXES USING THE MULTIPLE-SCATTERING X-ALPHA METHOD

An elaborate multiple scattering Xalpha (MS-Xalpha) calculation was carried out for thiomolybdate and thiotungstate anions using non- and quasi-relativistic methods. The energies for the optical transitions were computed using both the Slater transition state and the total energy (DELTASCF) methods. The electronic spectral data calculated for the MoS42- and WS42- complexes using the MS-Xalpha methods are in satisfactory agreement with the experimentally observed values. These studies show that the inclusion of relativistic effects in the calculation on WS24- influences significantly the energies calculated for the 4f orbitals but not the 5d orbitals of tungsten.