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.
Chloride Ions with Water Clusters Absorbing Ozone: A Computer Experiment
A. E. Galashev and O. R.
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.