Anharmonic effects in the unimolecular decomposition of triatomic molecules. Calculation of correction factors from realistic potential surfaces

Abstract

A Monte Carlo technique has been used to determine the effect anharmonicity has on the value of the rate constant for the low-pressure unimolecular decomposition of a triatomic molecule. The calculations have made use of the realistic potential-energy surfaces that are available for O₃ and H₂O. The effect of anharmonicity is greater for O₃ than for H₂O.