Calculation of charge transfer energies and ionization potentials of MoS 42− and WS 42− complexes using the multiple scattering Xα method

Abstract

An elaborate multiple scattering Xα (MS-Xα) 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 (ΔSCF) methods. The electronic spectral data calculated for the MoS 4 2− and WS 4 2− complexes using the MS-Xα methods are in satisfactory agreement with the experimentally observed values. These studies show that the inclusion of relativistic effects in the calculation on WS 4 2− influences significantly the energies calculated for the 4f orbitais but not the 5d orbitals of tungsten.