Overlap and exchange contributions to the crystal field of PrCl3 have been determined using an LCAO—MO model. The contributions to the parameters A60〈r6〉, A66〈r6〉 are found to be 8.5×greater than the magnitudes predicted by the simple point-charge electrostatic model. However, the calculated values of these parameters are still 21% less than the experimental values and several reasons for this discrepancy are suggested.
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Ellis et al. (1967) studied this question.
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