Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5375199 | Chemical Physics | 2010 | 6 Pages |
Abstract
The L3-edge EXAFS spectra of aqueous iodide are compared to classical, QM/MM and DFT-based molecular dynamics simulations. The QM/MM simulations reproduce best the experimental data. An anisotropy of the solvation shell is also identified.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
V.T. Pham, I. Tavernelli, C.J. Milne, R.M. van der Veen, P. D'Angelo, Ch. Bressler, M. Chergui,