Energy transfer, pre-reactive complex formation and recombination reactions during the collision of peroxy radicals
Christopher D. Daub, Itai Zakai, Rashid R. Valiev, Vili-Taneli Salo, R. Benny Gerber, Theo Kurtén
Abstract
surfaces, and qualitatively includes not only pre-reactive complex formation, but also recombination processes such as tetroxide formation. Finally, classical MD simulations using force-fields for non-reactive collisions are employed to generate thousands of collision trajectories, to verify that the semi-empirical method is sampling collisions adequately, and to carry out preliminary investigations of larger systems. For systems with low activation energies, the experimental rate coefficient is surprisingly well reproduced by simply multiplying the gas-kinetic collision rate by the simulated probability for long-lived complex formation.
Topics & Concepts
RadicalChemistrySinglet stateKinetic energyChemical physicsMolecular dynamicsComplete active spaceReaction mechanismCollisionPhotochemistryComputational chemistryAtomic physicsDensity functional theoryPhysicsExcited stateClassical mechanicsComputer securityCatalysisComputer scienceBasis setOrganic chemistryBiochemistryAtmospheric chemistry and aerosolsAtmospheric Ozone and ClimateCatalytic Processes in Materials Science