The kinetically competitive combination and disproportionation of alkyl radicals are important to the global chemistry of hydrocarbon decomposition and combustion processes. Complete potential energy surface for the reaction of CH 3 -C 2 H 5 was calculated at the G2M (CC2)//B3LYP/6-311+G(3df, 2p) level. Rate constant calculations show that formation of C 3 H 8 is dominant at 200-3000 K. Predicted rates reasonably agreed with experimental data.
|期刊||ACS Division of Fuel Chemistry, Preprints|
|出版狀態||Published - 1 3月 2004|