| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5412159 | Journal of Molecular Liquids | 2012 | 9 Pages |
Abstract
⺠We report the structure and energetics of hydrated cluster of Sr2+(H2O)n (n = 1-24) at DFT and MP2 level of theories. ⺠MD simulation was conducted to predict the CN and EXAFS spectra. ⺠The quantum results suggest a CN of 8 for the first hydration shell of Sr2+, in agreement with XAFS. ⺠The theoretical Sr2+-O bond distance is in excellent agreement with the EXAFS data. ⺠MD-EXAFS and CN analysis reveals that the TIP4P-2005 model is superior water model in predicting EXAFS spectra.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Anil Boda, Sulagna De, Sk. Musharaf Ali, Srinivas Tulishetti, Sandip Khan, Jayant K. Singh,