Modelling crystal-field interaction for f-elements in LaCl{sub 3}

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The results of crystal field calculations in the framework of exchange charge model (ECM) are reported for trivalent lanthanide and actinide ions doped into LaCl{sub 3}. Whereas the scalar strength of the model crystal field parameters are consistent with that previously determined by fitting the experimental data, the sign of the second-order parameter is found to be negative, in contrast to previous reports. The contribution from long-range electrostatic interactions exceeds that from the nearest neighboring ligands and leads to the negative sign of the second-order crystal field parameter. Other interaction mechanisms including overlap, covalence, and charge exchange are less important ... continued below

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12 p.

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Zhorin, V.V. & Liu, G.K. September 1, 1997.

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The results of crystal field calculations in the framework of exchange charge model (ECM) are reported for trivalent lanthanide and actinide ions doped into LaCl{sub 3}. Whereas the scalar strength of the model crystal field parameters are consistent with that previously determined by fitting the experimental data, the sign of the second-order parameter is found to be negative, in contrast to previous reports. The contribution from long-range electrostatic interactions exceeds that from the nearest neighboring ligands and leads to the negative sign of the second-order crystal field parameter. Other interaction mechanisms including overlap, covalence, and charge exchange are less important to the second order parameter, but dominate the fourth-and sixth-order parameters. This work provides a consistent interpretation of the previously controversial experimental results for both lanthanide and actinide ions in this classical host.

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12 p.

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OSTI as DE97053702

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  • 3. international conference on f-elements: physics, chemistry, biology, industrial applications of f-elements, Paris (France), 13-20 Sep 1997

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  • Other: DE97053702
  • Report No.: ANL/CHM/CP--93629
  • Report No.: CONF-970906--
  • Grant Number: W-31-109-ENG-38
  • Office of Scientific & Technical Information Report Number: 561172
  • Archival Resource Key: ark:/67531/metadc695552

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  • September 1, 1997

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  • Aug. 14, 2015, 8:43 a.m.

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  • Dec. 15, 2015, 12:01 p.m.

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Zhorin, V.V. & Liu, G.K. Modelling crystal-field interaction for f-elements in LaCl{sub 3}, article, September 1, 1997; Illinois. (digital.library.unt.edu/ark:/67531/metadc695552/: accessed October 17, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.