Comparison of density functionals for energy and structural differences between the high- [5T2g: (t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)2] spin states of the hexaquoferrous cation [Fe(H2O)6]2+

Journal of Chemical Physics

Volumn 120, Issue 20, 2004, Pages 9473-9486

  Fouqueau, Antony ^a   Mer, Sébastien ^a   Casida, Mark E ^a   Daku, Latevi Max Lawson ^b   Hauser, Andreas ^b   Mineva, Tsonka ^c   Neese, Frank ^d  

^a Centre National de la Recherche Scientifique   (France)

^b UNIVERSITY OF GENEVA   (Switzerland)

^c INSTITUTE OF CATALYSIS   (Bulgaria)

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

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; CONDENSATION; CRYSTAL STRUCTURE; DIFFUSION; PERTURBATION TECHNIQUES; POLARIZATION; POSITIVE IONS; PROBABILITY DENSITY FUNCTION;

DENSITY FUNCTION THEORY (DFT); EXCITATION ENERGIES; GENERALIZED GRADIENT APPROXIMATIONS (GGA);

IRON COMPOUNDS;

EID: 2942587236     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1710046     Document Type: Article

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