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  4. The solvent shell structure of aqueous iodide: X-ray absorption spectroscopy and classical, hybrid QM/MM and full quantum molecular dynamics simulations
 
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research article

The solvent shell structure of aqueous iodide: X-ray absorption spectroscopy and classical, hybrid QM/MM and full quantum molecular dynamics simulations

Pham, V. T.  
•
Tavernelli, I.  
•
Milne, C. J.  
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2010
Chemical Physics

The L-3 X-ray absorption spectrum of aqueous iodide is reported, and its EXAFS is compared to theoretical spectra reconstructed from the radial distribution function of the iodide hydration obtained from classical, hybrid Quantum Mechanics Molecular Mechanics, (QM/MM) and full quantum (density functional theory, DFT) molecular dynamics simulations. Since EXAFS is mainly sensitive to short distances around the iodide ion, it is a direct probe of the local solvation structure. The comparison shows that QM/MM simulations deliver a satisfactory description of the EXAFS signal, while nonpolarizable classical simulations are somewhat less satisfactory and DFT-based simulations perform poorly. We also identify a weak anisotropy of the water solvation shell around iodide, which may be of importance in electron photoejection experiments. (C) 2010 Elsevier B.V. All rights reserved.

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Type
research article
DOI
10.1016/j.chemphys.2010.03.023
Web of Science ID

WOS:000277700900004

Author(s)
Pham, V. T.  
•
Tavernelli, I.  
•
Milne, C. J.  
•
van der Veen, R. M.  
•
D'Angelo, P.
•
Bressler, Ch.  
•
Chergui, M.  
Date Issued

2010

Publisher

Elsevier

Published in
Chemical Physics
Volume

371

Start page

24

End page

29

Subjects

Aqueous halides

•

Solvation shell

•

X-ray absorption spectroscopy

•

Exafs

•

Molecular dynamics

•

Dft

•

Qm/Mm

•

Euv Synchrotron-Radiation

•

Liquid Water

•

Fine-Structure

•

Ab-Initio

•

Solvation Shell

•

Bromide Ion

•

Hydration

•

Photoemission

•

Clusters

•

Chloride

Peer reviewed

NON-REVIEWED

Written at

EPFL

EPFL units
LSU  
LCBC  
Available on Infoscience
October 4, 2010
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/54796
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