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• W2070912235 startingPage "4224" @default.
• W2070912235 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." @default.
• W2070912235 created "2016-06-24" @default.
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• W2070912235 creator A5016702746 @default.
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• W2070912235 date "2010-04-12" @default.
• W2070912235 modified "2023-10-02" @default.
• W2070912235 title "Hydration Properties of the Bromide Aqua Ion: the Interplay of First Principle and Classical Molecular Dynamics, and X-ray Absorption Spectroscopy" @default.
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• W2070912235 doi "https://doi.org/10.1021/ic9025574" @default.
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• W2070912235 hasPublicationYear "2010" @default.
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