The thermodynamics and structure of hydrated halide and alkali ions

Abstract

Gibbs free energies were calculated for the gas phase reaction: ion(H₂O)_N–1+ H₂O_(vapour)= ion(H₂O)_N for the Li⁺, Na⁺, K⁺, Cl^–, and F^– ions and for N= 1 to 6. The Monte Carlo method was used to evaluate the appropriate classical expressions of statistical mechanics by employing the intermolecular potential functions recently developed from ab initio Hartree-Fock calculations. Enthalpies and structural information were also calculated. Agreement with experiment is sufficiently good to demonstrate the feasibility of this approach.