Master equation simulations of competing unimolecular and bimolecular reactions: application to OH production in the reaction of acetyl radical with O2†
Abstract
Master equation calculations were carried out to simulate the production of O)˙) with molecular oxygen. In particular, the competition between the unimolecular reactions and bimolecular reactions of vibrationally excited intermediates was modeled by using a single master equation. The vibrationally excited intermediates (isomers of acetylperoxyl radicals) result from the initial reaction of