Calculation of spectral characteristics of water clusters upon interaction with oxygen molecules and bromine ions

• Published in: Colloid journal of the Russian Academy of Sciences 2010-12, Vol.72 (6), p.780-787
• Main Authors: Galashev, A. E., Rakhmanova, O. R., Novruzova, O. A.
• Format: Article
• Language: English
• Subjects: Chemistry; Chemistry and Materials Science; Polymer Sciences; Surfaces and Interfaces; Thin Films
• ISSN: 1061-933X; 1608-3067
• DOI: 10.1134/S1061933X10060086

Interactions of (Br − ) i (H 2 O) 50− i clusters (0 ≤ i ≤ 6) with molecular oxygen is studied by the molecular dynamics method using flexible molecule model. Values of real and imaginary parts of permittivity decrease in the 0 ≤ ω ≤ 3500 cm −1 frequency range with increasing number of bromine ions in a cluster. The ability of cluster to absorb IR radiation decreases, whereas the reflectance and Raman light scattering remains nearly unchanged. An increase in the content of Br − ions in the cluster lowers the power of emitted IR radiation and decreases the amount of active electrons participating in the interaction with IR radiation. However, when the concentration of Brions becomes substantially higher (at i = 5 and 6), the values of emitted power and the number of active electrons are restored to the values that are typical for water cluster in the absence of Br − ions. At i ≥ 3, repelling Br − ions acquire kinetic energy, which is sufficient to remove molecular oxygen from the system.