Crossed-beam and theoretical studies of multichannel nonadiabatic reactions: branching fractions and role of intersystem crossing for O(<sup>3</sup>P) + 1,3-butadiene
Carlo Cavallotti, Andrea Della Libera, Chong‐Wen Zhou, Pedro Recio, Adriana Caracciolo, Nadia Balucani, Piergiorgio Casavecchia
Abstract
transition-state theory-based master equation simulations coupled with nonadiabatic transition-state theory on coupled triplet/singlet PESs were employed to compute the product BFs and assist the interpretation of the CMB experimental results. The good agreement found between the theoretical predictions and CMB experiments supported the use of the adopted methodology for the prediction of channel-specific rate constants as a function of temperature and pressure suitable to be used for the kinetic modeling of 1,3-butadiene oxidation and of systems where 1,3-butadiene is an important intermediate.
Topics & Concepts
Intersystem crossingChemistryCrossed molecular beamSinglet stateBranching fractionReaction rate constantAb initioComputational chemistryBranching (polymer chemistry)PhotochemistrySilyleneBond cleavagePotential energy surfaceTriplet stateSinglet oxygenAtomic physicsKineticsOxygenExcited stateMoleculePhysicsSiliconOrganic chemistryCatalysisQuantum mechanicsCatalytic Processes in Materials ScienceAdvanced Chemical Physics StudiesCatalysis and Oxidation Reactions