Вид документа : Статья из журнала Шифр издания : 53/G 15 Автор(ы) : Galashev A. E., Rakhmanova O. R., Novruzova O. A. Заглавие : Computational study of interaction of bromine ions with clusters (O2)6(H2O)50 and (O3)6(H2O)50 Место публикации : High Temperature. - 2011. - Vol.49, №4. - С. 528-538 ББК : 53 Предметные рубрики: ФИЗИКА Ключевые слова (''Своб.индексиров.''): flexible molecules--ir spectrum--molecular dynamics Аннотация: 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 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 Доп.точки доступа: Rakhmanova, O. R.; Novruzova, O. A.; Галашев Александр Евгеньевич; Институт теплофизики УрО РАН