A Monte Carlo study of ionwater clusters
Abstract
The procedures developed in this paper have been employed to calculate theoretical free energies of formation of ionwater clusters for comparison with experiment. Gibbs free energies were calculated for the gas phase reaction, ion(H_{2}O)_{N1}+H_{2}O_{(vapor)}=ion(H_{2}O)_{N}, for the Li^{+}, Na^{+}, K^{+}, Cl^{}, and F^{} ions and for N=16. 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 HartreeFock calculations. Enthalpies, entropies, and structural information were also calculated. Agreement with experiment is sufficiently good to demonstrate the feasibility of this approach.
 Publication:

Journal of Chemical Physics
 Pub Date:
 January 1976
 DOI:
 10.1063/1.432264
 Bibcode:
 1976JChPh..64..481M
 Keywords:

 82.60.Nh;
 05.70.a;
 Thermodynamics of nucleation;
 Thermodynamics