Prediction and interpretation of the 57Fe isomer shift in Mössbauer spectra by density functional theory

Inorganica Chimica Acta

Volumn 337, Issue , 2002, Pages 181-192

  Neese, Frank ^a,b  

^a MAX PLANCK INSTITUTE FOR CHEMICAL ENERGY CONVERSION   (Germany)

^b UNIVERSITY OF KONSTANZ   (Germany)

Author keywords

DFT study; Iron 57; Isomer shift

Indexed keywords

CHEMICAL BONDS; COORDINATION REACTIONS; FORECASTING; IRON COMPOUNDS; ISOMERS; SHIELDING;

ACCURATE PREDICTION; COORDINATION GEOMETRY; COORDINATION NUMBER; DENSITY FUNCTIONALS; DFT STUDY; ISOMER SHIFTS; LINEAR CORRELATION; STANDARD DEVIATION;

DENSITY FUNCTIONAL THEORY;

IRON 57; LIGAND;

ACCURACY; ARTICLE; CALCULATION; CORRELATION ANALYSIS; COVALENT BOND; DENSITY; ELECTRICITY; ELECTRON; GEOMETRY; ISOMER; MOSSBAUER SPECTROSCOPY; PREDICTION; THEORY;

EID: 0037179981     PISSN: 00201693     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0020-1693(02)01031-9     Document Type: Article

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