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|Title:||Calculation of charge transfer energies and ionization potentials of MoS4 2- and WS4 2- complexes using the multiple scattering X� method|
|Citation:||Journal of Molecular Structure: THEOCHEM, 284(Feb), 157-162|
|Abstract:||An elaborate multiple scattering X� (MS-X�) 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 (?SCF) methods. The electronic spectral data calculated for the MoS4 2- and WS4 2- complexes using the MS-X� methods are in satisfactory agreement with the experimentally observed values. These studies show that the inclusion of relativistic effects in the calculation on WS4 2- influences significantly the energies calculated for the 4f orbitais but not the 5d orbitals of tungsten. ? 1993.|
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