Abstract
The introduction of a pseudo-potential in crystal field theory is shown to lead to an expression for the orbital splittings which depend upon the squares of the group overlap integrals between the metal and ligand orbitals. A formula is derived whereby the group overlap integral can be directly expressed in terms of the diatomic sigma- and pi-integrals.
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Dedicated to Professor H. Hartmann on the occasion of his 60th birthday.
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Ballhausen, C.J., Dahl, J.P. The ligand field as a pseudo-potential. Theoret. Chim. Acta 34, 169–174 (1974). https://doi.org/10.1007/BF00578413
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DOI: https://doi.org/10.1007/BF00578413