The oxygen isotope fractionation factors between the hydration complex of the alkali ions in the gas phase and a free water molecule have been computed on the basis of the energy surfaces calculated by Kistenmacher, Popkie and Clementi for a water molecule in the field of an alkali ion. For comparison with recently measured oxygen isotope fractionation factors in aqueous alkali halide solutions...

The experimental methodology for structural femtochemistry of reactions is considered. With the extension of femtosecond transition-state spectroscopy to the diffraction regime, it is possible to obtain in a general way the trajectories of chemical reactions (change of internuclear separations with time) on the femtosecond time scale. This method, considered here for simple alkali halide dissoc...

Density-functional calculations of electronic and vibrational dispersion energies for pristine graphite monolayer graphene and single-walled carbon nanotubes SWCNTs are presented. Optimized parameters for nonlocal norm-preserving pseudopotentials which replace the potential field due to core electrons are given. Comparison with observations, where available, is made. The effect of encapsulation...

Small colloids in a uni-univalent aqueous electrolyte are modeled by a four-component solvent primitive model. The symmetric Poisson-Boltzmann theory is used to analyze the system and to calculate the second virial coefficient B2 of very dilute particle suspensions for varying solute and solvent concentrations. The results are compared with some experimental results on B2 of the silicotungstate...