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Ab initio study of the molecular structure and vibrational spectra of dichlorine hexoxide and its significance to stratospheric ozone depletion

Parthiban, S and Raghunandan, BN and Sumathi, R (1995) Ab initio study of the molecular structure and vibrational spectra of dichlorine hexoxide and its significance to stratospheric ozone depletion. In: Chemical Physics, 199 (2-3). pp. 183-193.

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Abstract

Five minimum energy structures have been identified for dichlorine hexoxide and ab initio calculations have been performed on these isomers at the 6-31G* and MP2/6-31G* levels. Among the five structures, the oxygen-bridged structure and a symmetrical dimer containing a C1-C1 bond were found to be stable. Normal mode analysis has been carded out on the stable conformers. The relative strength of the $O_3C1-O$ and $O-C10_2$ bonds of the oxygen-bridged structure is discussed on the basis of their vibrational frequencies. In addition, the paper focuses attention on the great importance of the reaction $2OC10 + 20_3\rightarrow C1_20_6+20_2$. The implications of these results to the chemistry of stratospheric ozone depletion are delineated.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to Elsevier.
Department/Centre: Division of Mechanical Sciences > Aerospace Engineering (Formerly, Aeronautical Engineering)
Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 21 May 2007
Last Modified: 19 Sep 2010 04:35
URI: http://eprints.iisc.ernet.in/id/eprint/10007

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