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.

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