The chemical dynamics of the reactions of O(³P) with saturated hydrocarbons. II. Theoretical model

Abstract

Quasiclassical trajectory calculations on model potential surfaces are used to explain the experimental results of the previous paper on the O( 3P) abstraction reactions with saturated hydrocarbons. OH rotational and vibrational state distributions and excitation functions are calculated assuming a triatomic R-H-O model for the reactions. A simple empirical LEPS potential surface is constructed to fit the experimental data for only reaction with a secondary hydrocarbon. The potential surfaces for other hydrocarbons are identical except for known variations in the C-H bond strength. The excellent agreement of these calculations with the experimental results for all hydrocarbons justifies the triatomic model, and demonstrates the predictive nature of the O(3P) + hydrocarbon model surfaces. © 1980 American Institute of Physics.