Colloid
Journal, 2010, Vol. 72, No. 4, pp. 478–485. © Pleiades Publishing, Ltd., 2010. Original
Russian Text © A.E. Galashev, O.R. Rakhmanova, 2010, published in Kolloidnyi
Zhurnal, 2010, Vol. 72, No. 4, pp. 473–480.
Computer-Assisted Study of Characteristics of Water Clusters in the
Presence of Nitrogen Dioxide
A. E. Galashev and O. R. Rakhmanova
Abstract—The interaction of IR
radiation with water clusters that have absorbed NO2 molecules is
studied by the molecular dynamics method in terms of the polarizable model.
Induced dipole moments of H2O and NO2 molecules diminish during
the addition of one to six NO2 molecules to (H2O)50
cluster. The integral intensity of IR absorption by a system consisting of (NO2)i(H2O)50
heteroclusters with 1 ≤ i ≤ 6 decreases, whereas the power of heat
emission rises as compared with an (H2O)n system. The decrease in the IR
absorption and the increase in the IR emission by water clusters with the
capture of NO2 molecules are nonmonotonic. The absorption of NO2
molecules by water clusters causes a noticeable reduction in the intensity of
the first peak and the confluence of the fourth and fifth peaks in the Raman
spectrum. /Colloid_Journ_N4.pdf
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