Collect. Czech. Chem. Commun. 1984, 49, 1432-1439

Quantum chemical modelling of the reactions participating in hydrocarbon combustion. Production of the H atoms

Ján Urban, Viliam Klimo and Jozef Tiňo

Polymer Institute, Center of Chemical Research, Slovak Academy of Sciences, 842 26 Bratislava


The dissociation reactions giving rise to the H atoms from methylcarbene and ethyl radical have been studied on the ab initio and MINDO/3 methodical level. On the basis of the transition state theory, the temperature dependence of rate constant has been calculated by using the harmonic oscillator-rigid rotor approximation. The results which indicate equal rate of the course of both reactions are compared with available experimental data.