Berichte der Bunsengesellschaft für physikalische Chemie · 1983 · 330 citations · 28 references
Strong CollisionEngineeringExact Rrkm CalculationsComputational ChemistryChemistryMolecular DynamicsThermal EnergyRrkm TheoryMolecular ThermodynamicsKinetics (Physics)Molecular SimulationThermodynamicsMolecular KineticsChemical ThermodynamicsPhysicsThermal Unimolecular ReactionsAtomic PhysicsPhysical ChemistryQuantum ChemistryMolecular ChemistryNatural SciencesApplied PhysicsFall‐off RangeChemical Kinetics
Abstract ( k 0 / k ∞)‐reduced strong collision fall‐off curves of thermal unimolecular reactions are analyzed. They are represented by the Lindemann‐Hinshelwood expression multiplied by strong collision broadening factors F SC . The factors F SC are approximated by fully empirical representations of RRKM theory. Compact expressions suitable for modeling are proposed. Their quality is demonstrated by comparison with exact RRKM calculations for 20 molecular systems.
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