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Hartree-Fock cluster investigations of electronic structure and nuclear quadrupole interaction in the superionic conductor Li3N

โœ Scribed by P. C. Kelires; K. C. Mishra; T. P. Das


Book ID
112688121
Publisher
Springer
Year
1987
Tongue
English
Weight
210 KB
Volume
34
Category
Article
ISSN
0304-3843

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## Abstract Molecular orbital calculations are performed for clusters representing the CaF~2~, SrF~2~, and BaF~2~ ionic crystals. The discrete variational method is employed, with the Xฮฑ approximation for the exchange interaction; a detailed investigation of different models for embedding the clust