The Structure of the Hydration Shell of the Ionized HCl Molecule
in Water Vapor
S. V. Shevkunov
St. Petersburg State Technical University, ul. Politekhnicheskaya 29, St. Petersburg, 195251 Russia
e-mail: root@svsh.tu.neva.ru
Received June 13, 2007
AbstractThe H3O+(H2O)nCl
clusters were simulated by the Monte Carlo method in a grand canonical
ensemble in thermal and material contact with water vapor under the conditions close to the natural conditions
in the stratosphere. A detailed model including nonpair polarization and covalent interactions was used. The
correlation functions, density distributions, and free energy and entropy as functions of the interionic distance
were calculated. The mechanism of ionized HCl state stabilization was determined by the formation of a special
structure of the hydrate cluster component with low Gibbs energy and entropy.
DOI: 10.1134/S0036024408110150
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