Abstract
The parameter-free SCCC-MO calculation including interatomic — Coulomb and crystal field effects was performed for the ground and first excited state of [NiCl6]4− cluster. The two metal-ligand distances corresponding to LiCl and NaCl crystals have been explicitly considered. It was found that the used method gives the correct order of molecular energy levels but the calculated self-consistent charges strongly depend on the chosen form of population analysis. Further it was shown that all one-electron eigenvectors of the system undergo some changes during excitation and for that reason the contributions to 10Dq from all irreducible representations should be considered. Influence of the rest of NaCl-type crystals upon all calculated values was found to be negligible.
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Málek, J., Polák, K. The semiempirical molecular orbital calculation on [NiCl6]4− cluster. Czech J Phys 22, 109–119 (1972). https://doi.org/10.1007/BF01709962
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DOI: https://doi.org/10.1007/BF01709962