Selectivity of 18-crown-6 between Cs(super +) and Rb(super +) ion: solvent effect by a Monte Carlo simulation study

Article Abstract:

The solvent effects on the delta log K(sub s) and the relative free energies of binding of Cs(super +) and Rb(super +) ions to the 18-crown-6 are studied through the Monte Carlo simulation of statistical perturbation theory (SPT) in diverse solvents. Quantitative solvent-polarity relationships (QSPR) coefficients calculations reveal that donor number (DN) of solvents dominates the differences in relative solvation Gibbs free energies of Cs(super +) and Rb(super +) ions.

Monte Carlo method, Monte Carlo methods, Atomic properties, Rubidium

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Dissolution nature of cesium fluoride by water molecules

Article Abstract:

The structures, stabilities, thermodynamic quantities, dissociation energies, infrared spectra, and electronic properties of CsF hydrated by water molecules are investigated by using density functional theory. Moller-Plesset second-order perturbation theory, coupled cluster theory with singles, doubles, and perturbative triples excitations, and ab initio molecular dynamic simulations.

Optical properties, Density functionals, Density functional theory, Properties, Structure, Cluster theory (Nuclear physics)

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Ge-O coordination in cesium germanate glasses

Article Abstract:

Neutron diffraction measurements are performed with high real-space resolution on pure Ge[O.sub.2] in its vitreous, quartz and rutile forms. Measurements are also made on an extensive series of cesium germinate glass samples which yield strong evidence that the Ge-O coordination number rises to a maximum value of 4.36 +/- 0.03 at 18mol % [Cs.sub.2]O and then declines.

Neutrons, Neutron diffraction, Coordination compounds, Chemical properties

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