Actions for Modelling crystal-field interaction for f-elements in LaCl{sub 3} [electronic resource].

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Modelling crystal-field interaction for f-elements in LaCl{sub 3} [electronic resource].

Published
Washington, D.C. : United States. Dept. of Energy. Office of Energy Research, 1997.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
Physical Description
12 pages : digital, PDF file
Additional Creators
Argonne National Laboratory, United States. Department of Energy. Office of Energy Research, and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
The results of crystal field calculations in the framework of exchange charge model (ECM) are reported for trivalent lanthanide and actinide ions doped into LaCl₃. 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.
Report Numbers
E 1.99:anl/chm/cp--93629
E 1.99: conf-970906--
conf-970906--
anl/chm/cp--93629
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Note
Published through SciTech Connect.
09/01/1997.
"anl/chm/cp--93629"
" conf-970906--"
"DE97053702"
3. international conference on f-elements: physics, chemistry, biology, industrial applications of f-elements, Paris (France), 13-20 Sep 1997.
Liu, G.K.; Zhorin, V.V.
Funding Information
W-31-109-ENG-38
View MARC record | catkey: 14450670