Quantum mechanical and kinetic studies of the reaction of methyl radicals with molecular bromine
(EN)
E. Drougas,
(EN)
Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας
(EL)
E. Drougas,
(EN)
Quantum mechanical electronic structure calculations were carried out to determine equilibrium geometries, energetics and normal mode frequencies of stationary points along the minimum energy reaction path for the reaction of methyl radicals with bromine molecules. The results are used to calculate the reactive cross-section as a function of the initial energy and the rate coefficient at different temperatures, employing both extended RRKM theory and quasi-classical trajectory techniques. Both methods agree fairly well with the experimental measurements and describe sufficiently well the slight decline in reactivity with increasing temperature, which is observed experimentally.
(EN)
