Article

Arhive, 2011, № 4

Thermophysical Properties of Materials

2011. V. 49. № 4. P. 528–538

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

Computational Study of Interaction of Bromine Ions with Clusters $\mathrm{(O}_2)_6$$(\mathrm{H}_2$$\mathrm{O})_{50}$ and $\mathrm{(O}_3)_6$$(\mathrm{H}_2$$\mathrm{O})_{50}$

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 $\mathrm{Br}^-$ 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 $\mathrm{Br}^-$ ions, while oxygen molecules are found to evaporate from the cluster when $\mathrm{Br}^-$ ions appear in its bulk. In the presence of $\mathrm{Br}^-$ ions, the infrared spectra of systems with $\mathrm{O}_3$ molecules are observed to be intensified. The intensities of the IR spectra with $\mathrm{O}_2$ molecules may both increase and decrease depending on the arrangement of the $\mathrm{Br}^-$ ions. The Raman spectra are sensitive to the appearance of $\mathrm{Br}^-$ ions only for systems that contain oxygen molecules. As a result of interaction with the $\mathrm{Br}^-$ ions, the power of IR radiation emitted by the clusters can not only increase, but also decrease.

Article reference:
Galashev A.E., Rakhmanova O.R., Novruzova O.A. Computational Study of Interaction of Bromine Ions with Clusters $\mathrm{(O}_2)_6$$(\mathrm{H}_2$$\mathrm{O})_{50}$ and $\mathrm{(O}_3)_6$$(\mathrm{H}_2$$\mathrm{O})_{50}$, High Temp., 2011. V. 49. № 4. P. 528