DFT and CASPT2 analysis of polymetallic uranium nitride and oxide complexes: How theory can help when X-ray analysis is inadequate

Journal of the American Chemical Society

Volumn 132, Issue 35, 2010, Pages 12397-12403

  Todorova, Tanya K ^a   Gagliardi, Laura ^b   Walensky, Justin R ^c   Miller, Kevin A ^c   Evans, William J ^c  

^a UNIVERSITY OF GENEVA   (Switzerland)

^b University of Minnesota   (United States)

^c UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOAT CONFORMATIONS; CHEMICAL BONDINGS; CRYSTALLOGRAPHIC DATA; LOW QUALITIES; OXIDE COMPLEXES; POLYMETALLIC; QUANTUM CHEMICAL STUDIES; URANIUM NITRIDE;

CHEMICAL BONDS; CHEMICAL COMPOUNDS; ELECTRONIC STRUCTURE; NITRIDES; URANIUM; URANIUM COMPOUNDS;

DENSITY FUNCTIONAL THEORY;

URANIUM DERIVATIVE;

ARTICLE; CHEMICAL BINDING; CHEMICAL STRUCTURE; COMPLETE ACTIVE SPACE SELF CONSISTENT FIELD; CONFORMATION; DENSITY FUNCTIONAL THEORY; ELECTRON; MATHEMATICAL ANALYSIS; QUANTUM CHEMISTRY; SYNTHESIS; X RAY ANALYSIS; X RAY CRYSTALLOGRAPHY;

CRYSTALLOGRAPHY, X-RAY; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; ORGANOMETALLIC COMPOUNDS; OXIDES; POLYMERS; QUANTUM THEORY; URANIUM COMPOUNDS;

EID: 77956241314     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja103588w     Document Type: Article

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