A Monte Carlo study of ion–water clusters

The procedures developed in this paper have been employed to calculate theoretical free energies of formation of ion–water clusters for comparison with experiment. Gibbs free energies were calculated for the gas phase reaction, ion(H2O)N−1+H2O(vapor)=ion(H2O)N, for the Li+, Na+, K+, Cl−, and F− ions...

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Published in:The Journal of chemical physics 1976-01, Vol.64 (2), p.481-491
Main Authors: Mruzik, Michael R., Abraham, Farid F., Schreiber, Donald E., Pound, G. M.
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Language:English
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description The procedures developed in this paper have been employed to calculate theoretical free energies of formation of ion–water clusters for comparison with experiment. Gibbs free energies were calculated for the gas phase reaction, ion(H2O)N−1+H2O(vapor)=ion(H2O)N, for the Li+, Na+, K+, Cl−, and F− ions and for N=1–6. The standard state for all calculations was taken as 298 °K and 1 atm. 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, entropies, and structural information were also calculated. Agreement with experiment is sufficiently good to demonstrate the feasibility of this approach.
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title A Monte Carlo study of ion–water clusters
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