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

57Fe electric and magnetic hyperfine parameters were calculated for a series of 10 iron model complexes, covering a wide range of oxidation and spin states. Employing the B3LYP hybrid method, results from nonrelativistic density functional theory (DFT) and quasi-relativistic DFT within the zero-orde...

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Detalles Bibliográficos
Autores principales: Sinnecker, S., Slep, L.D., Bill, E., Neese, F.
Formato: JOUR
Materias:
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
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00201669_v44_n7_p2245_Sinnecker
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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