期刊
INORGANIC CHEMISTRY
卷 48, 期 21, 页码 9977-9979出版社
AMER CHEMICAL SOC
DOI: 10.1021/ic901298q
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资金
- Natural Sciences and Engineering Research Council of Canada (NSERC)
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.
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