Comparison of density functionals for energy and structural differences between the high- [ 5T 2g:(t 2g) 4(e g) 2] and low- [ 1A 1g:(t(2g)) 6(e(g)) 0] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH 3) 6] 2+

Journal of Chemical Physics

Volumn 122, Issue 4, 2005, Pages

  Fouqueau, Antony ^a   Casida, Mark E ^a   Daku, Latévi Max Lawson ^b   Hauser, Andreas ^b   Neese, Frank ^c  

^a Centre National de la Recherche Scientifique   (France)

^b UNIVERSITY OF GENEVA   (Switzerland)

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

Author keywords

[No Author keywords available]

Indexed keywords

GENERALIZED GRADIENT APPROXIMATIONS (GGA); HIGH-SPIN STATE; LIGAND FIELD THEORY (LFT); SPIN ENERGY-PAIRING PROBLEMS;

APPROXIMATION THEORY; ENTROPY; IRON COMPOUNDS; PERTURBATION TECHNIQUES;

PROBABILITY DENSITY FUNCTION;

EID: 23044490810     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1839854     Document Type: Article

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