From electronic structure to combustion model application for acrolein chemistry part I : Acrolein + H reactions and related chemistry
Detailed reaction kinetics of acrolein + H and related chemistry and its influence on the ignition delay time prediction of acrolein has been studied theoretically in this work. The geometry optimization and vibrational frequency calculations for every stationary point were performed at the BH&HLYP/6–311++G(d,p) level of theory, with one-dimensional hindered rotation treatments applied for low
