DFT Description of the Electronic Structure and Spectromagnetic Properties of Strongly Correlated Electronic Systems: NiII, CuII and ZnII o-Dioxolene Complexes

Chemistry - A European Journal

Volumn 10, Issue 6, 2004, Pages 1472-1480

  Bencini, Alessandro ^a   Carbonera, Chiara ^a   Totti, Federico ^a  

^a UNIVERSITY OF FLORENCE   (Italy)

Author keywords

Ab initio calculations; Charge transfer; Density functional calculations; Magnetic properties; Semiquinone complexes

Indexed keywords

COPPER; MAGNETIC PROPERTIES; NICKEL; PARTICLE SIZE ANALYSIS; PERTURBATION TECHNIQUES; PHYSICAL PROPERTIES; SPECTROSCOPIC ANALYSIS; SURFACE CHEMISTRY; ZINC;

DIOXOLENE COMPLEXES; KOHN-SHAM (KS) ORBITALS;

ELECTRONIC STRUCTURE;

1,3 DIOXOLANE DERIVATIVE; COPPER COMPLEX; NICKEL COMPLEX; SEMIQUINONE; ZINC COMPLEX;

AB INITIO CALCULATION; ANALYTIC METHOD; ARTICLE; CALCULATION; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRONICS; ENERGY; MAGNETISM; MOLECULAR INTERACTION; SPECTROSCOPY; TIME;

EID: 1842583670     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/chem.200305420     Document Type: Article

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