Abstract
The high concentrations of Cl and ClO over Antarctica during the austral spring is now well known to be due to the catalytic cycle for the destruction of ozone for which these species are participants. The equilibrium structures, vibrational spectra, and heats of formation for CH{sub 3}OCl and CH{sub 3}ClO have been estimated using high levels of ab initio molecular orbital theory. The lowest energy isomer is found to be CH{sub 3}OCl, and its heat of formation is estimated to be {minus}13.5 {+-} 2 kcal mol{sup {minus}1}, in good agreement with bond additivity estimates. Results for the CH{sub 3}ClO isomer are presented for the first time, and it is found to be 40.5 kcal mol{sup {minus}1} higher in energy relative to CH{sub 3}OCl.
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