An a b i n i t i o calculation on the WO66− octahedron with an application to its luminescence

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Abstract
An ab initio calculation of the electronic structure of the WO6−6 octahedron is presented. The influence of the surrounding lattice is simulated by point charges. The ground state and the excited charge transfer states in the electronic configurations t51u–t12g, t52u–t12g, and t51g–t12g are calculated. Vector coupling coefficients are given and the occurrence of the two electron integrals which are not Coulomb or exchange integrals is discussed. The calculated energy differences between the ground and excited states agree with experiment. The charge transfer is small (0.17 electron charge) because a strong delocalization occurs in the excited state.