High-spin versus broken symmetry - Effect of DFT spin density representation on the geometries of three diiron (III) model compounds

Journal of Computational Chemistry

Volumn 29, Issue 5, 2008, Pages 716-723

  Binning Jr , R C ^a   Bacelo, Daniel E ^a,b  

^a UNIVERSIDAD METROPOLITANA   (Puerto Rico)

^b UNIVERSIDAD NACIONAL DE LA PATAGONIA SAN JUAN BOSCO   (Argentina)

Author keywords

Antiferromagnetic; Broken symmetry; Density functional theory; Diiron center; Exchange coupling; Ferromagnetic

Indexed keywords

ANTIFERROMAGNETISM; DENSITY FUNCTIONAL THEORY; EXCHANGE COUPLING; RAMAN SPECTROSCOPY; SPIN DYNAMICS; VIBRATIONAL SPECTRA;

HARMONIC VIBRATIONAL FREQUENCIES; RAMAN FREQUENCIES; RAMAN SPECTRAL DATA; SPIN DENSITY DISTRIBUTION;

IRON COMPOUNDS;

FERRIC ION;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CRYSTALLOGRAPHY; METHODOLOGY; QUANTUM THEORY; RAMAN SPECTROMETRY; SYNTHESIS; VIBRATION;

COMPUTER SIMULATION; CRYSTALLOGRAPHY; FERRIC COMPOUNDS; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; QUANTUM THEORY; SPECTRUM ANALYSIS, RAMAN; VIBRATION;

EID: 40549124296     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20833     Document Type: Article

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