Abstract
The charge distribution and the ligand field splitting in the tetrachloro complexes CuCl 2−4 and NiCl 2−4 have been investigated by means of the restricted Hartree-Fock method. A rather large basis set of contracted Gaussian type orbitals has been employed. The charge distributions have been analysed by means of Mulliken population analyses. The ligand field splitting 10Dq has been compared with literature results known for the octahedral cluster NiF 4−6 occurring in KNiF3. A detailed analysis has been carried out for CuCl 2−4 . From calculations on a selected number of states of NiCl 2−4 the Racah parameters B and C have been obtained.
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Smit, T.J.M., Haas, C. & Nieuwpoort, W.C. Ab initio Calculation of the charge distribution and the ligand field splitting in the tetrahedral halo complexes CuCl 2−4 4 and NiCl 2−4 . Theoret. Chim. Acta 43, 277–286 (1977). https://doi.org/10.1007/BF00551553
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DOI: https://doi.org/10.1007/BF00551553