Equilibrium geometries and electronic structure of iron-porphyrin complexes: A density functional study

Journal of Physical Chemistry A

Volumn 101, Issue 47, 1997, Pages 8914-8925

  Rovira, Carme ^a   Kunc, Karel ^b   Hutter, Jürg ^a   Ballone, Pietro ^a   Parrinello, Michele ^a  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^b SORBONNE UNIVERSITÉ   (France)

Author keywords

[No Author keywords available]

Indexed keywords

BOND STRENGTH (CHEMICAL); CARBON MONOXIDE; CHEMICAL BONDS; COMPUTATIONAL METHODS; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; IRON COMPOUNDS; MOLECULAR STRUCTURE; NITROGEN OXIDES; OXYGEN;

DENSITY FUNCTIONAL THEORY; IMIDAZOLE; PORPHYRIN;

ORGANOMETALLICS;

EID: 0031276121     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9722115     Document Type: Article

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