Spin ground state and magnetic properties of cobalt(II): Relativistic DFT calculations guided by EPR measurements of bis(2,4-acetylacetonate)cobalt(II)- based complexes

Journal of Physical Chemistry A

Volumn 115, Issue 11, 2011, Pages 2316-2324

  Pietrzyk, Piotr ^a   Srebro, Monika ^a   Radoń, Mariusz ^a   Sojka, Zbigniew ^a   Michalak, Artur ^a  

^a JAGIELLONIAN UNIVERSITY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

ACETYLACETONATES; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT CALCULATION; DFT METHOD; ELECTRON PARAMAGNETIC RESONANCE; EPR MEASUREMENTS; G-VALUES; GEOMETRY OPTIMIZATION; HIGH SPIN STATE; HYBRID FUNCTIONALS; LIQUID HELIUM TEMPERATURE; MEAN FIELD; MODEL COMPLEXES; RELATIVE ENERGIES; SPECTRAL FEATURE; SPIN GROUND STATE; SPIN ORBITS; SPIN-ORBIT COUPLINGS; SPIN-SPIN; ZERO-FIELD SPLITTING PARAMETERS;

COBALT; COBALT COMPOUNDS; DENSITY FUNCTIONAL THEORY; ETHANOL; GROUND STATE; MAGNETIC PROPERTIES; PARAMAGNETIC RESONANCE; PARAMAGNETISM; SUPERFLUID HELIUM;

ELECTRON SPIN RESONANCE SPECTROSCOPY;

EID: 79952761271     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp109524t     Document Type: Article

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