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Ab initio study of XOClO3 (X=Cl, F, and H): Implications for formation of ClOClO3 in the stratosphere

Parthiban, S and Raghunandan, BN and Sumathi, R (1997) Ab initio study of XOClO3 (X=Cl, F, and H): Implications for formation of ClOClO3 in the stratosphere. In: Journal Of Geophysical Research-Atmospheres, 102 (11D). pp. 12927-12935.

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Official URL: http://www.agu.org/pubs/crossref/1997/97JD00008.sh...


Although OClO photolysis was one of the first photochemical reactions to be studied, the primary photochemistry of OClO still remains controversial. Several studies have demonstrated that Cl2O4 is one of the major photolysis products of OClO, in addition to ClO + O and ClOO Thus there is a need to analyze the chemical properties of Cl2O4 and its related species. In the present study we have investigated the equilibrium structures and harmonic vibrational frequencies of chlorine perchlorate (Cl2O4), fluorine perchlorate (FOClO3), and hydrogen perchlorate (HOClO3) at Hartree-Fock and MP2 levels using 6-31G* basis set. Normal mode analysis has been carried out using ab initio derived force fields at the correlation level for the 6-31G* basis set. The calculated frequencies of XOClO3 (X = Cl, F, and H) molecules are discussed in comparison with those determined from experiment and with the corresponding vibrations of Cl2O7. In addition, the paper draws attention to the possible role of Cl2O4 formation in the polar stratosphere with relevance to ozone layer depletion.

Item Type: Journal Article
Publication: Journal Of Geophysical Research-Atmospheres
Publisher: American Geophysical Union
Additional Information: Copyright of this article belongs to American Geophysical Union
Department/Centre: Division of Mechanical Sciences > Aerospace Engineering(Formerly Aeronautical Engineering)
Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 01 Feb 2009 06:20
Last Modified: 01 Feb 2009 06:20
URI: http://eprints.iisc.ac.in/id/eprint/17994

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