Comparative studies of quasi-relativistic density functional methods for the description of lanthanide and actinide complexes

Journal of Computational Chemistry

Volumn 24, Issue 7, 2003, Pages 850-858

  Vetere, Valentina ^a   Maldivi, Pascale ^a   Adamo, Carlo ^b  

^a CEA GRENOBLE   (France)

^b PSL RESEARCH UNIVERSITY   (France)

Author keywords

Actinide complexes; Metal ligand interaction in f element complexes; Quantum chemistry for very heavy metals; Quasi relativistic DFT methods

Indexed keywords

ACTINIDES; CHEMICAL BONDS; COMPLEXATION; ELECTRON ENERGY LEVELS; LANTHANUM COMPOUNDS; MOLECULAR STRUCTURE; OPTIMIZATION; PROBABILITY DENSITY FUNCTION; RELATIVITY;

BACKBONDING INTERACTION; METAL-LIGAND INTERACTION; QUASI RELATIVISTIC DENSITY FUNCTIONAL METHODS; STRUCTURAL PARAMETERS; STRUCTURAL TRENDS;

MOLECULAR DYNAMICS;

EID: 0038673367     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10228     Document Type: Article

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