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

被引：0
作者：
S. V. Shevkunov
机构：
[1] St. Petersburg State Technical University,
来源：
Russian Journal of Physical Chemistry A, Focus on Chemistry | 2008年 / 82卷
关键词：
Ozone; Hydration Shell; Material Contact; Grand Canonical Ensemble; Force Potential;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The 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.
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