A theoretical study of ozone isotopic effects using a modified ab initio potential energy surface

Abstract

A modified ab initio potential energy surface (PES) is used for calculations of ozone recombination and isotopic exchange rate constants. The calculated low-pressure isotopic effects on the ozone formation reaction are consistent with the experimental results and with the theoretical results obtained earlier [J. Chem. Phys. 116, 137 (2002)]. They are thereby relatively insensitive to the properties of these PES. The topics discussed include the dependence of the calculated low-pressure recombination rate constant on the hindered-rotor PES, the role of the asymmetry of the potential for a general X + YZ reaction (Y[not-equal]Z), and the partitioning to form each of the two recombination products: XYZ and XZY.

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