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The structure of the hydration shell of the ionized HCl molecule in water vapor

  • Structure of Matter and Quantum Chemistry
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Abstract

The H3O+(H2O) n Cl− 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.

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Authors and Affiliations

  1. St. Petersburg State Technical University, ul. Politekhnicheskaya 29, St. Petersburg, 195251, Russia

    S. V. Shevkunov

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Correspondence to S. V. Shevkunov.

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Original Russian Text © S.V. Shevkunov, 2008, published in Zhurnal Fizicheskoi Khimii, 2008, Vol. 82, No. 11, pp. 2089–2095.

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Shevkunov, S.V. The structure of the hydration shell of the ionized HCl molecule in water vapor. Russ. J. Phys. Chem. 82, 1878–1884 (2008). https://doi.org/10.1134/S0036024408110150

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  • DOI: https://doi.org/10.1134/S0036024408110150

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