Crystal Field in Rare-Earth Trichlorides. I. Overlap and Exchange Effects in PrCl3
- 15 September 1967
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 47 (6) , 1986-1993
- https://doi.org/10.1063/1.1712226
Abstract
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.This publication has 18 references indexed in Scilit:
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