Effects of cations on the hydrogen bond network of liquid water: New results from X-ray absorption spectroscopy of liquid microjets

Article Abstract:

The oxygen K-edge absorption spectra (XAS) of aqueous chloride solutions are measured for Li(super +), Na(super +), K(super +), NH(super +), C(NH2)(sub 3)(super +), Mg(super 2+) and Ca(super 2+) and 4 M cation concentrations. Density functional theory calculation have indicated that the ion-specific spectral variations arise from direct electronic perturbation of the unoccupied orbitals due to the presence of the ions, as a result of differences in charge transfer from the water molecules onto the divalent cations.

Density functionals, Density functional theory, Chlorine compounds

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Probing the local structure of liquid water by X-ray absorption spectroscopy

Article Abstract:

Calculations, which conclusively demonstrate that when hydrogen-bonding configurations are chosen randomly, the calculated X-ray absorption spectra (XAS) does not reproduce the experimental XAS regardless of the bonding model employed, are presented. It is shown that the calculated electric field distribution from the rings and chains structure is strongly bimodal and highly inconsistent with the experimental Raman spectrum, thus casting serious doubt on the validity of the rings and chains model for liquid water.

Raman spectroscopy, Electric fields, Absorption spectra

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Effects of alkali metal halide salts on the hydrogen bond network of liquid water

Article Abstract:

A study was carried out to measure the oxygen K-edge X-ray absorption spectrum (XAS) of aqueous sodium halide solutions, demonstrating that ions significantly perturb the electronic structure of adjacent water molecules. The addition of halide salts to water engenders an increase in the preedge intensity and a decrease in the postedge intensity of the XAS.

Electric properties, Water, Metal halides, Properties, Chemical properties

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