S. V. Shevkunov
St. Petersburg State Technical University, Politekhnicheskaya ul. 29, St. Petersburg, 195251 Russia
e-mail: root@svsh.tu.neva.ru
Received October 8, 2007
Abstract—A detailed model of intermolecular interactions in water molecule clusters is developed that makes
it possible to describe their disintegration to ions under conditions of finite temperatures by the stochastic sim-
ulation methods. In this model, the Hamiltonian in explicit form includes Coulomb, dispersion, exchange, and
polarization interactions; many-particle covalent interactions and hydrogen bonds; the interaction of induced
dipoles; charge transfers from ions to molecules; and the recombination of counterion charges, as well as the
effect of an ion field on the unpaired interactions of molecules. The model is consistent with experimental data
on the free energy and entropy of ion hydration in water vapors and the free energy of the hydration of a recom-
bined ion pair.
DOI: 10.1134/S1061933X08050141
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