The thermodynamics and structure of hydrated halide and alkali ions
- 1 January 1976
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Faraday Discussions of the Chemical Society
- Vol. 61, 34-47
- https://doi.org/10.1039/dc9766100034
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.Keywords
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