Theory Finally Agrees with Experiment for the Dynamics of the Cl + C<sub>2</sub>H<sub>6</sub> Reaction
Dóra Papp, Viktor Tajti, Tibor Győri, Gábor Czakó
Abstract
reaction is exothermic with an adiabatically submerged transition state, allowing testing of the validity of the Polanyi rules for a negative-barrier reaction.
Topics & Concepts
Exothermic reactionPotential energy surfaceTransition state theoryReaction dynamicsTransition stateAb initioChemistryAtom (system on chip)Atomic physicsMolecular dynamicsComputational chemistryPotential energyMoleculePhysical chemistryThermodynamicsPhysicsReaction rate constantQuantum mechanicsKineticsComputer scienceCatalysisBiochemistryEmbedded systemOrganic chemistryAdvanced Chemical Physics StudiesQuantum, superfluid, helium dynamicsAtmospheric Ozone and Climate