The hydration properties of the bromide aqua ion have been investigated using state of the art density functional theory (DFT) based molecular dynamics with dispersion-corrected atom-centered pseudopotentials for water and classical molecular dynamics simulations The reliability of the theoretical results has been assessed by comparing the attained structural results with the extended X-ray absorption fine structure (EXAFS) experimental data. The EXAFS technique is mainly sensitive to short distances around the bromine atom, and it is a direct probe of the local solvation structure. The comparison shows that the DFT simulation delivers a good description of the EXAFS experimental signal, while classical simulation performs poorly. The main reason behind this is the neglect of polarization effects in the classical ion-water interaction potentials By taking advantage of the reliable information on the Br- local hydration structure it has been possible to highlight the contribution of hydrogen atoms to the EXAFS spectra of halide aqueous systems.

Hydration Properties of the Bromide Aqua Ion: the Interplay of First Principle and Classical Molecular Dynamics, and X-ray Absorption Spectroscopy / D'Angelo, Paola; Migliorati, Valentina; Leonardo, Guidoni. - In: INORGANIC CHEMISTRY. - ISSN 0020-1669. - STAMPA. - 49:9(2010), pp. 4224-4231. [10.1021/ic9025574]

Hydration Properties of the Bromide Aqua Ion: the Interplay of First Principle and Classical Molecular Dynamics, and X-ray Absorption Spectroscopy

D'ANGELO, Paola;MIGLIORATI, VALENTINA;
2010

Abstract

The hydration properties of the bromide aqua ion have been investigated using state of the art density functional theory (DFT) based molecular dynamics with dispersion-corrected atom-centered pseudopotentials for water and classical molecular dynamics simulations The reliability of the theoretical results has been assessed by comparing the attained structural results with the extended X-ray absorption fine structure (EXAFS) experimental data. The EXAFS technique is mainly sensitive to short distances around the bromine atom, and it is a direct probe of the local solvation structure. The comparison shows that the DFT simulation delivers a good description of the EXAFS experimental signal, while classical simulation performs poorly. The main reason behind this is the neglect of polarization effects in the classical ion-water interaction potentials By taking advantage of the reliable information on the Br- local hydration structure it has been possible to highlight the contribution of hydrogen atoms to the EXAFS spectra of halide aqueous systems.
2010
01 Pubblicazione su rivista::01a Articolo in rivista
Hydration Properties of the Bromide Aqua Ion: the Interplay of First Principle and Classical Molecular Dynamics, and X-ray Absorption Spectroscopy / D'Angelo, Paola; Migliorati, Valentina; Leonardo, Guidoni. - In: INORGANIC CHEMISTRY. - ISSN 0020-1669. - STAMPA. - 49:9(2010), pp. 4224-4231. [10.1021/ic9025574]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/364683
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