Non-Equivalence Effects in Cluster Self -Consistent Calculations of Ionic Solids
β Scribed by Maria Matos; B. Maffeo
- Publisher
- John Wiley and Sons
- Year
- 1985
- Tongue
- English
- Weight
- 564 KB
- Volume
- 132
- Category
- Article
- ISSN
- 0370-1972
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π SIMILAR VOLUMES
## 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 XΞ± approximation for the exchange interaction; a detailed investigation of different models for embedding the clust
Nuclear spm-spm couphng CO~SSIIUI~S xc calculakd wth lhc self-consWent polanzation prop~!s~or appro\nn~lron method stmtmg from a scmr-cmpmcJl nonsmglct unstable ~'avcfunct~on. IXccts on o and n rnnsmllrcd componcnrs arc scparatcly analyscd. Results show tht tins approum~tlon IS an adcquatc fraw%orl