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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.