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Wei Wang; Hong Zhang; Guokui Liu
Proceedings of the symposium Actinides 2008 - Basic Science, Applications and Technology2008
Proceedings of the symposium Actinides 2008 - Basic Science, Applications and Technology2008
AbstractAbstract
[en] Computational analysis and modeling of spectroscopic properties of trivalent uranium in crystals of hexagonal symmetry have been conducted with inclusion of the crystal-field induced orbital hybridization between the 5f3 and 5f26d configurations. It is shown that, in the absorption spectrum with energy above 20,000 cm-1, the mixing of 5f3 and 5f26d states is significant. The spectrum in this region cannot be interpreted by the conventional model of crystal field theory. The Judd-Ofelt theory fails completely in predicating the intensities of optical absorption from the ground state to the configuration mixed excited states. A new Hamiltonian including the odd ranks of crystal field interaction is diagonalized on the bases of all 5f3 and 5f26d states. A simulation of absorption spectrum is optimized in comparison with the experimental spectrum for determination of the Hamiltonian parameters. (authors)
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Chung, B.; Thompson, J.; Shuh, D.; Albrecht-Schmitt, T.; Gouder, T. (eds.); Materials Research Society, 506 Keystone Drive, Warrendale, PA, 15086-7573 (United States); v. 1104, [260 p.]; ISBN 978-1-60511-074-5;
; 2008; [6 p.]; Symposium Actinides 2008 - Basic Science, Applications and Technology; San Francisco, CA (United States); 24-28 Mar 2008; Country of input: France; 17 refs.; Full text available at: http://www.mrs.org/s_mrs/bin.asp?CID=12409&DID=211489&DOC=FILE.PDF

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