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

Abstract

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 O3 molecules are observed to be intensified. The intensities of the IR spectra with O2 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.