Theoretical Kinetics Analysis for Ḣ Atom Addition to 1,3-Butadiene and Related Reactions on the Ċ4H7 Potential Energy Surface

As the simplest conjugated hydrocarbon, 1,3-butadiene oxidation chemistry can provide a first step in understanding the role of poly-unsaturated hydrocarbons in combustion and, in particular, an understanding of their contribution towards soot formation. Based on our previous work on propene and the butene isomers (1-, 2- and isobutene), it was found that the reaction kinetics of H-atom addition to the C=C double bond plays a significant role in fuel consumption kinetics and influences the predictions of high-temperature ignition delay times, product species concentrations and flame speed measurements. In this study, the rate constants and thermodynamic properties for Ḣ-atom addition to 1,3-butadiene and related reactions on the Ċ4H7 potential energy surface (PES) have been calculated using two different series of quantum chemical methods and two different kinetic solvers. The calculated results including Zero Point Energies (ZPEs), Single Point Energies (SPEs), rate constants, barrier heights and thermoc...