Covalent vs electrostatic interactions in rare earth systems: A comparative study of U(III), U(IV) and U(V) and Nd(III) bonding properties by DFT and CAS-PT2 approaches

Journal of Physical Chemistry A

Volumn 113, Issue 52, 2009, Pages 14760-14765

  Vetere, Valentina ^a,b,c   Maldivi, Pascale ^a   Roos, Björn O ^d   Adamo, Carlo ^e  

^a UNIVERSITÉ DE TOULOUSE   (France)

^b CEA GRENOBLE   (France)

^c UNIV GRENOBLE ALPES   (France)

^d LUND UNIVERSITY   (Sweden)

^e PSL RESEARCH UNIVERSITY   (France)

Author keywords

[No Author keywords available]

Indexed keywords

BONDING PROPERTY; CO-BONDING; COMPARATIVE STUDIES; COMPLETE ACTIVE SPACE; COVALENT CHARACTER; ELECTROSTATIC INTERACTIONS; OXIDATION STATE; RARE EARTH SYSTEMS; RELATIVISTIC EFFECTIVE CORE POTENTIALS; SECOND ORDER PERTURBATION THEORY;

ELECTRONIC STRUCTURE; OXIDATION; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION;

NEODYMIUM;

EID: 73949085748     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp904889w     Document Type: Article

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