Predicting third-body collision efficiencies for water and other polyatomic baths
Ahren W. Jasper
Abstract
. Finally, the utility of microcanonical rate constants for interpreting trends and inferring mechanistic details in the thermal kinetics is demonstrated.
Topics & Concepts
Polyatomic ionMicrocanonical ensembleDiatomic moleculeA priori and a posterioriReaction rate constantAngular momentumAb initioPotential energy surfaceChemistryCollisionTransition state theoryThermodynamicsThermalPhysicsAtomic physicsIonKineticsClassical mechanicsQuantum mechanicsCanonical ensembleMoleculeComputer scienceMonte Carlo methodMathematicsComputer securityPhilosophyEpistemologyStatisticsAtmospheric chemistry and aerosolsSpectroscopy and Laser ApplicationsAdvanced Chemical Physics Studies