Abstract
Ab initio calculations are used to examine the energetics for the reactions of FO radicals and H 2O. Optimized geometries have been calculated for all reactants, transition states, and products at the unrestricted second-order Møller—Plesset perturbation level of theory. Both Møller—Plesset perturbation (up to forth-order) and quadratic configuration interaction (QCISD(T)) methods are used to compute the energetics. The best estimate for the heat of reaction is 18.1 kcal mol −1 at the QCISD(T)/6–311++G(2df, 2d) level of theory, while the activation energy at this level is estimated as 25.7 kcal mol −1. The atmospheric implications of this result are discussed.
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