Progress in Elementary Reaction Kinetics of Combustion by Quantum Chemical Methods

Abstract

Several applications of the quantum chemical analysis to the combustion processes were presented. In the present feature article quantum chemical analysis on the product branching ratios for the reaction of sulfur dioxide with H atoms, on the reaction pathways for the reaction of sulfur dioxide with S atoms, on the possible roles of the new spin-allowed reaction for the prompt NO formation, on the high-temperature reaction products for the decomposition and oxidation of the aromatic hydrocarbons, and also on the reasons for the different reactivities between o-, m- and p-xylenes with molecular oxygen, were presented to demonstrate the important roles of these computational techniques for the analysis of the elementary reaction kinetics of combustion.