Computational Study of Interaction of Bromine Ions with Clusters (O_2)_6(H_2O)_(50) and (O_3)_6(H_2O)_(50)

摘要

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.