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Can. J. Chem.
2011. V. 89. P. 524–533.
Computer
study of absorption of oxygen and ozone molecules by water clusters with Cl– and
Br–
Alexander Y. Galashev
Abstract Infrared absorption and Raman spectra were calculated
by using the molecular dynamics method for water clusters with chlorine and
bromine ions in a medium of water and either ozone or oxygen molecules. The
intensity of IR absorption spectra of clusters with absorbed oxygen increased
and that of clusters with absorbed ozone decreased as the number of chlorine
ions grew. When Br– were present in the system the inverse behaviour
was observed. An increase in the number of ions weakened the intensity of the
Raman spectra when either oxygen or ozone was absorbed; for ozone this
weakening was more noticeable. A stronger reduction of the integrated intensity
of the Raman spectrum with an increase in the number of Br– was
observed in the presence of ozone molecules in the system. Cl– ions
caused an amplification of the emission power of the IR radiation for both
systems in the presence of oxygen and ozone, and Br– strengthened the
emission of IR radiation for systems containing ozone, and weakened it for
systems with oxygen molecules.
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