Collect. Czech. Chem. Commun. 1984, 49, 1440-1447

Quantum chemical modelling of reactions in hydrocarbon combustion. Study of the CH4 + O2 reactions

Ján Urban, Viliam Klimo and Jozef Tiňo

Polymer Institute, Center of Chemical Research, Slovak Academy of Sciences, 842 36 Bratislava


The rate constants of two alternative reactions, i.e CH4 + O2 → CH2 + H2O2 and CH4 + O2 → CH3 + HOO have been studied by the ab initio and MINDO/3 methods. A preliminary appreciation of the used methods has been done with a selected set of carbene reactions. The characteristics of minima as well as the saddle points on the corresponding reaction paths of both reactions have been found. The discussion of the relative probability of a pathway of the above-mentioned reactions is based on the rate constants determined by the use of transition state theory.