Computer-assisted study of characteristics of water clusters in the presence of nitrogen dioxide

摘要

The interaction of IR radiation with water clusters that have absorbed NO_2 molecules is studied by the molecular dynamics method in terms of the polarizable model. Induced dipole moments of H_2O and NO _2 molecules diminish during the addition of one to six NO_2 molecules to (H_2O)_(50) cluster. The integral intensity of IR absorption by a system consisting of (NO_2)_i(H _2O)_(50) heteroclusters with 1 ≤ i ≤ 6 decreases, whereas the power of heat emission rises as compared with an (H _2O)_n system. The decrease in the IR absorption and the increase in the IR emission by water clusters with the capture of NO_2 molecules are nonmonotonic. The absorption of NO_2 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.