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Главная » Статьи » 2009 » Rus J Gen Chem

Molecular dynamics calculation of spectral characteristics of water clusters in the presence of ozone molecules and chlorine ions

Molecular Dynamics Calculation of Spectral Characteristics of Water Clusters in the Presence of Ozone Molecules and Chlorine Ions


A. E. Galashev, O. R. Rakhmanova, and O. A. Novruzova



Simultaneous interaction of the (H2O)50 cluster with O3 molecules and Cl ions was studied by the molecular dynamics method. Six O3 molecules located near the cluster were absorbed by the aqueous aggregate, and Cl– ions in turn left the zone of the interaction with the cluster. Some of Cl ions penetrated inside the formed (O3)6(H2O)50 cluster and come into collision with O3 molecules that split the ozone molecule into atoms. When Cl- ions were removed sufficiently far away from the cluster, the water cluster with absorbed O3 molecules and O atoms was observed for 15.6 ps. The interaction of water molecules with Cl- ions gives rise to an increase in the integral intensity of absorption and emission IR spectra, and also to an essential decrease in the analogous characteristics of the Raman spectrum in the frequency range of 0 ≤ ω ≤ 1000 cm–1. The presence of Cl ions did not affect essentially the location of the main band in the IR spectra, but considerably changed the shape of the bands in the Raman spectrum.


Категория: Rus J Gen Chem | Добавил: watercluster (27.02.2010)
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