Manganese, iron, cobalt, and nickel oxo-, peroxo-, and superoxoclusters: A density functional theory study

ChemPhysChem

Volumn 5, Issue 2, 2004, Pages 192-201

  Uzunova, Ellie L ^a   Nikolov, Georgi St ^a   Mikosch, Hans ^b  

^a INSTITUTE OF GENERAL AND INORGANIC CHEMISTRY   (Bulgaria)

^b VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

Author keywords

Bond theory; Charge transfer; Density functional calculations; Quantum chemistry; Transition metals

Indexed keywords

ATOMS; CHARGE TRANSFER; COBALT; DENSITY FUNCTIONAL THEORY; DISSOCIATION; GROUND STATE; IRON COMPOUNDS; NICKEL COMPOUNDS; OXIDATION; PEROXIDES; QUANTUM CHEMISTRY; TRANSITION METALS;

3D TRANSITION METALS; BOND THEORY; DENSITY FUNCTIONAL THEORY STUDIES; DISSOCIATION ENERGIES; DISTRIBUTION ANALYSIS; ELECTROSTATIC POTENTIAL MAPS; GLOBAL MINIMA; SPIN MULTIPLICITY;

MANGANESE COMPOUNDS;

COBALT; IRON; MANGANESE; MANGANESE DIOXIDE; MANGANESE OXIDE; NICKEL; OXIDE; OXYGEN; PEROXIDE; TRANSITION ELEMENT;

ARTICLE; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ELECTRICITY; ENERGY TRANSFER; OXIDATION; VIBRATION;

EID: 2442499342     PISSN: 14394235     EISSN: None     Source Type: Journal    
DOI: 10.1002/cphc.200300895     Document Type: Article

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