Computational study of interaction of bromine ions with clusters (O2)6(H2O)50 and (O3)6(H2O)50

• Published in: High temperature 2011-08, Vol.49 (4), p.528-538
• Main Authors: Galashev, A. E., Rakhmanova, O. R., Novruzova, O. A.
• Format: Article
• Language: English
• Subjects: Atoms and Molecules in Strong Fields; Classical and Continuum Physics; Industrial Chemistry/Chemical Engineering; Laser Matter Interaction; Materials Science; Physical Chemistry; Physics; Physics and Astronomy; Thermophysical Properties of Materials
• ISSN: 0018-151X; 1608-3156
• DOI: 10.1134/S0018151X11040080

Interaction of bromine ions with water clusters that have absorbed the molecules of oxygen and ozone is studied using a molecular-dynamics simulation of flexible molecules. The cases of location of Br − ions on the surface and in the bulk of the cluster are described. Water clusters with ozone molecules remain stable during their interaction with the Br − ions, while oxygen molecules are found to evaporate from the cluster when Br − ions appear in its bulk. In the presence of Br − ions, the infrared spectra of systems with O 3 molecules are observed to be intensified. The intensities of the IR spectra with O 2 molecules may both increase and decrease depending on the arrangement of the Br − ions. The Raman spectra are sensitive to the appearance of Br − ions only for systems that contain oxygen molecules. As a result of interaction with the Br − ions, the power of IR radiation emitted by the clusters can not only increase, but also decrease.