| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5412120 | Journal of Molecular Liquids | 2013 | 12 Pages |
Abstract
⺠We report the structures and energetics of a hydrated cluster of Rb+-(H2O)n (n = 1-32) at DFT and MP2 level of theories. ⺠AIMD simulation was conducted to predict the CN. ⺠The quantum results suggest a CN of 7 for the first hydration shell of Rb+, in agreement with XAFS. ⺠The theoretical Rb-O bond distance is in excellent agreement with the EXAFS data. ⺠AIMD predicts the average first shell CN of 6.31 at both PW91 and PBE levels of theories.
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Authors
Anil Boda, Sk. Musharaf Ali,