1982•Journal of the Chemical Society Faraday Transactions 2 Molecular and Chemical PhysicsRequires access
Anharmonic effects in the unimolecular decomposition of triatomic molecules. Calculation of correction factors from realistic potential surfaces
A. J. Stace
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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.