High-spin versus broken symmetryβEffect
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R. C. Binning Jr.; Daniel E. Bacelo
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Article
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2008
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John Wiley and Sons
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English
β 147 KB
## Abstract Unrestricted density functional theory calculations have been conducted on three diiron(III) synthetic model compounds containing antiferromagnetically coupled highβspin (HS) irons for which crystallographic structures and Raman spectral data are available. Three density functionals hav