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- W324533440 abstract "MO's of a complex are expanded in terms of the set of Shull-Lowdin functions based on a single point, the nucleus of central metal ion, and the result was interpreted from the viewpoint of perturbation theory. We find that even in the case of , which has relatively small covalency, excited configurations with high orbital angular momentum are considerably mixed into and , orbitals of central metal ion, and that the distortions in these orbitals differ from each other. Therefore it is concluded that the energy difference between and , orbitals evaluated in the MO scheme has little meaning of the unique parameter 10Dq in the crystal field theory, and that such a unique parameter cannot be defined in a rigorous sense in the MO scheme." @default.
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- W324533440 date "1978-01-01" @default.
- W324533440 modified "2023-09-23" @default.
- W324533440 title "A Study of the Cubic Field Splitting Parameter 10Dq by Means of One-Center Expansion of Complex MO" @default.
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