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Relativistic scattered wave calculations on UF6Self-consistent Dirac-Slater multiple scattering calculations are presented for UF6. The results are compared critically to other relativistic calculations, showing that the results of all molecular orbital calculations are in qualitative agreement, as measured by energy levels, population analyses, and spin-orbit splittings. A detailed comparison is made to the relativistic X alpha(RX alpha) method of Wood and Boring, which also uses multiple scattering theory, but incorporates relativistic effects in a more approximate fashion. For the most part, the RX alpha results are in agreement with the present results.
Document ID
19800046288
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Case, D. A.
(California, University Davis, Calif., United States)
Yang, C. Y.
(NASA Ames Research Center Moffett Field; Surface Analytic Research, Inc., Los Altos, Calif., United States)
Date Acquired
August 10, 2013
Publication Date
March 15, 1980
Publication Information
Publication: Journal of Chemical Physics
Volume: 72
Subject Category
Solid-State Physics
Accession Number
80A30458
Funding Number(s)
CONTRACT_GRANT: W-7405-ENG-48
CONTRACT_GRANT: NAS2-10187
Distribution Limits
Public
Copyright
Other

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