Theoretical Studies on the Mechanism of CS Radicals and O_2 Reaction

By means of the density functional theory (DFT) and G3 methods, the reaction between CS radicals and O_2 had been studied. The geometries for the transition states, intermediates, reactants and the products had been completely optimized at UB3LYP/6-31G~*, UB3LYP/6-311++G~(**) and G3 computational levels. All the transition states had been verified by the vibrational analysis and the internals reaction coordinate calculations. The results show that there are three different parameters for the reaction of CS radicals with O_2. One of them has very low activation energy, so it happens easily.