AN AB-INITIO STUDY OF THE REACTION BETWEEN FO RADICALS AND H2O

Ab initio calculations are used to examine the energetics for the reaction of FO radicals and H2O. Optimized geometries have been calculated for all reactants, transition states, and products at the unrestricted second-order Moller-Plesset perturbation level of theory. Both Moller-Plesset perturbation (up to fourth-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.