Performance of nonrelativistic and quasi-relativistic hybrid DFT for the prediction of electric and magnetic hyperfine parameters in 57Fe mössbauer spectra

Inorganic Chemistry

Volumn 44, Issue 7, 2005, Pages 2245-2254

  Sinnecker, Sebastian ^a   Slep, Leonardo D ^a,b   Bill, Eckhard ^a   Neese, Frank ^a  

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

^b UNIVERSIDAD DE BUENOS AIRES   (Argentina)

Author keywords

[No Author keywords available]

Indexed keywords

FERRIC ION; IRON 57; IRON COMPLEX;

ACCELERATION; ANISOTROPY; ARTICLE; CALCULATION; CORRELATION ANALYSIS; DENSITY; DENSITY FUNCTIONAL THEORY; ELECTRIC FIELD; ELECTRIC POTENTIAL; ELECTRON SPIN RESONANCE; HYBRID; HYPOTHESIS; ISOMER; MAGNETISM; MEASUREMENT; MOSSBAUER SPECTROSCOPY; OXIDATION; PARAMETER; PREDICTION; TECHNIQUE; ZERO ORDER REGULAR APPROXIMATION;

EID: 16244368048     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic048609e     Document Type: Article

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