Spectral characteristics of water clusters in the interaction with ozone molecules and bromide ions

• Published in: Russian journal of physical chemistry. B 2011-06, Vol.5 (3), p.450-460
• Main Authors: Galashev, A. E., Rakhmanova, O. R., Novruzova, O. A.
• Format: Article
• Language: English
• Subjects: Chemistry; Chemistry and Materials Science; Physical Chemistry; Structure of Chemical Compounds. Spectroscopy
• ISSN: 1990-7931; 1990-7923
• DOI: 10.1134/S1990793111030201

The molecular dynamics method is used to study the interaction of the (Br − ) i (H 2 O) 50 − i clusters in a medium of water vapor with ozone molecules. The clusters absorb O 3 molecules and retain them, along with Br − ions, for a 25-ps-long calculation procedure. The presence of bromide ions results in significant increases in the values of the real and imaginary parts of the relative permittivity. The addition of bromide ions causes a significant increase in the integrated IR radiation absorption intensities and in the radiant power emitted by the clusters. The addition of Br − ions only slightly affects the intensity of the Raman spectra until the number of Br − reaches six, when a dramatic decrease of the integrated intensity of this spectrum occurs. Bromide ions absorbed by water clusters produce a much more lasting impact on the ozone molecules trapped by the cluster than chlorine ions do, all other things being equal.