Structure and energetics of Fe2(CO)8 singlet and triplet electronic states

Journal of Physical Chemistry A

Volumn 111, Issue 48, 2007, Pages 12152-12162

  Bertini, Luca ^a   Bruschi, Maurizio ^a   De Gioia, Luca ^a   Fantucci, Piercarlo ^a  

^a UNIVERSITY OF MILANO BICOCCA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; ELECTRONIC STATES; ELECTRONIC STRUCTURE; ENERGY GAP; ISOMERS; POTENTIAL ENERGY SURFACES;

GENERALIZED GRADIENT APPROXIMATED (GGA) FUNCTIONALS; HYBRID FUNCTIONALS; SINGLE-POINT ENERGY COMPUTATIONS; STRETCHING FREQUENCIES;

IRON;

IRON DERIVATIVE; NONACARBONYL DIIRON; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ELECTRON; QUANTUM THEORY; THERMODYNAMICS;

COMPUTER SIMULATION; ELECTRONS; IRON COMPOUNDS; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; QUANTUM THEORY; THERMODYNAMICS;

EID: 37249088450     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp075343z     Document Type: Article

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