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Please use this identifier to cite or link to this item: http://hdl.handle.net/10023/1752
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Title: Effect of counterions on the structure and stability of aqueous uranyl(VI) complexes. A first-principles molecular dynamics study
Authors: Buehl, Michael
Schreckenbach, Georg
Sieffert, Nicolas
Wipff, Georges
Keywords: Density-functional Theory
ion
Exchange
Water
QD Chemistry
Issue Date: 2-Nov-2009
Citation: Buehl , M , Schreckenbach , G , Sieffert , N & Wipff , G 2009 , ' Effect of counterions on the structure and stability of aqueous uranyl(VI) complexes. A first-principles molecular dynamics study ' Inorganic Chemistry , vol 48 , no. 21 , pp. 9977-9979 .
Abstract: The inclusion of NH4+ as counterions in Car-Parrinello molecular dynamics (CPMD) simulations of anionic uranyl(VI) complexes is proposed as a viable approach to modeling "real" aqueous solutions. For [UO2F4(H2O)](2-) in water, it is shown that the inclusion of two NH4+ ions strengthens the bond between uranyl and the water ligand by ca. 2 kcal/mol, improving the accordance with experiment. According to CPMD simulations for [UO2X5]-[NH4](3) (X = F, OH) in water, the fifth fluoride is bound much stronger than the fifth OH-. Implications for a recently proposed model for oxygen exchange in uranyl hydroxide are discussed.
Version: Postprint
Status: Peer reviewed
URI: http://hdl.handle.net/10023/1752
DOI: http://dx.doi.org/10.1021/ic901298q
ISSN: 0020-1669
Type: Journal article
Rights: This document is the Accepted Manuscript version of a Published Work that appeared in final form in Inorganic Chemistry, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see DOI: 10.1021/ic901298q
Appears in Collections:University of St Andrews Research
Chemistry Research



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