Abstract
The dissociation dynamics of XSO 2 (XF, Cl) radicals has been investigated using an ab initio method. At the QCISD/6–31G ∗ + ΔZPE level theory, halogen extrusion from XSO 2 is predicted to be endothermic by 28.7 kcal mol −1 for XF and exothermic by 7.7 kcal mol −1 for XCl, respectively. The bond dissociation energies computed for FSO 2 using G2, G2(MP2), CBS-Q and CBS-4 theories are consistent with that calculated at the QCISD/6–31G ∗+ΔZPE level of theory. The atmospheric implication of the computational results is discussed.
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