On the Electronic Structure of Molecular UO2 in the Presence of Ar Atoms: Evidence for Direct U-Ar Bonding

Journal of the American Chemical Society

Volumn 126, Issue 11, 2004, Pages 3424-3425

  Li, Jun ^a   Bursten, Bruce E ^b   Andrews, Lester ^c   Marsden, Colin J ^d  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^b OHIO STATE UNIVERSITY   (United States)

^c UNIVERSITY OF VIRGINIA   (United States)

^d Université Paul Sabatier   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ARGON; OXIDE; UNCLASSIFIED DRUG; URANIUM DERIVATIVE; URANIUM OXIDE;

ACCURACY; ARTICLE; ATOMIC PARTICLE; CALCULATION; CHEMICAL BINDING; CHEMICAL STRUCTURE; ELECTRONICS; LINEAR SYSTEM; METAL BINDING; MOLECULAR DYNAMICS; VIBRATION;

EID: 1642303313     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja039933w     Document Type: Article

References (18)

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14. The DFT calculations were performed using ADF 2003 (www.scm.com) with the PW91 functional and a basis of triple-ζ plus two polarization functions (details are the same as those described in ref 2b). The CCSD-(T) calculations were preformed using MOLPRO 2002.3 (www.molpro.net) using Hay-Martin's LANL2DZ ECP and basis sets for U, and Stuttgart pseudopotentials and basis sets for O and Ar. See ref 15 for details.
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