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• W2106276866 abstract "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 Cl 2 O 4 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 Cl 2 O 4 and its related species. In the present study we have investigated the equilibrium structures and harmonic vibrational frequencies of chlorine perchlorate (Cl 2 O 4 ), fluorine perchlorate (FOClO 3 ), and hydrogen perchlorate (HOClO 3 ) 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 XOClO 3 (X = Cl, F, and H) molecules are discussed in comparison with those determined from experiment and with the corresponding vibrations of Cl 2 O 7 . In addition, the paper draws attention to the possible role of C1 2 O 4 formation in the polar stratosphere with relevance to ozone layer depletion." @default.
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• W2106276866 date "1997-06-01" @default.
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• W2106276866 title "Ab initio study of XOClO₃(X = Cl, F, and H): Implications for formation of ClOClO₃in the stratosphere" @default.
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• W2106276866 doi "https://doi.org/10.1029/97jd00008" @default.
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