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• W2012771569 startingPage "6358" @default.
• W2012771569 abstract "We extend recent flux−flux autocorrelation function methods for the direct computation of thermal reaction rate constants and unimolecular recombination rates to the case where both reaction and recombination are possible. Rather than a single transition state dividing surface, dividing surfaces are placed on both the reactant (r) and product (p) sides of the intermediate collision complex region. The thermal recombination rate expression then involves a flux cross-correlation function Crp(t) in addition to the usual autocorrelation function Crr(t), both of which are computed during a single quantum time propagation. This method is applied to the three-dimensional O + OH ⇌ H + O2 (J = 0) reactions, employing parallel computation because of the necessary large basis (218 grid points) and long propagation times (2−3 ps). Thermal rate constants (in the absence of recombination effects) are presented for T = 500−2000 K, using the J-shifting approximation to account for nonzero total angular momentum; good agreement is found with experimental measurements of both forward and reverse rate constants. Collisional recombination by a bath gas is included via the strong collision assumption, and rate constants for the competing O + OH reaction (H + O2) and recombination (HO2) channels are calculated as a function of collision frequency, i.e., pressure of the bath gas." @default.
• W2012771569 created "2016-06-24" @default.
• W2012771569 creator A5003104055 @default.
• W2012771569 creator A5038005055 @default.
• W2012771569 date "1997-09-01" @default.
• W2012771569 modified "2023-09-27" @default.
• W2012771569 title "Quantum Mechanical Pressure-Dependent Reaction and Recombination Rates for O + OH → H + O₂, HO₂" @default.
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• W2012771569 doi "https://doi.org/10.1021/jp9703622" @default.
• W2012771569 hasPublicationYear "1997" @default.
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