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Главная » Статьи » 2011 » Can J Chem

Computer study of absorption of oxygen and ozone molecules by water clusters with Cl– and Br–

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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