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Главная » Статьи » 2011 » Rus J Phys Chem B

Interaction of Chloride Ions with Water Clusters Absorbing Ozone: A Computer Experiment

Russian Journal of Physical Chemistry B, 2011, Vol. 5, No. 2, pp. 197–208. © Pleiades Publishing, Ltd., 2011. Original Russian Text © A.E. Galashev, O.R. Rakhmanova, 2011, published in Khimicheskaya Fizika, 2011, Vol. 30, No. 4, pp. 3–15.

 

Interaction of Chloride Ions with Water Clusters Absorbing Ozone: A Computer Experiment

 

A. E. Galashev and O. R. Rakhmanova


Abstract—The molecular dynamics method is used to investigate the interaction of two, four, and six chloride ions with (H2O)50 clusters absorbing six ozone molecules. Chloride ions moving toward the cluster penetrate into it. The presence of ozone increases the residence time of Cl ions in the cluster. The duration of the perturbation increases with the number of Cl ions surrounding the 6O3+ (H2O)50 system. The interaction with Cl ions enhances the positional disorder of the molecules in the system and enhances the intensity of absorption and emission of infrared radiation. These changes, however, are not monotonic function of the number of ions perturbing the system. As a result of the interaction with Cl ions, the integrated intensity of the

Raman scattering on the cluster (O3)6(H2O)50 in the frequency range 0 ≤ ω ≤ 1100 cm–1 is significantly lower and the number of peaks in the spectrum is smaller.

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