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• W1852858645 abstract "Rate coefficients for the CH3 + CH3 reaction, over the temperature range 300-900 K, have been corrected for errors in the absorption coefficients used in the original publication ( Slagle et al., J. Phys. Chem. 1988 , 92 , 2455 - 2462 ). These corrections necessitated the development of a detailed model of the B̃(2)A1' (3s)-X̃(2)A2″ transition in CH3 and its validation against both low temperature and high temperature experimental absorption cross sections. A master equation (ME) model was developed, using a local linearization of the second-order decay, which allows the use of standard matrix diagonalization methods for the determination of the rate coefficients for CH3 + CH3. The ME model utilized inverse Laplace transformation to link the microcanonical rate constants for dissociation of C2H6 to the limiting high pressure rate coefficient for association, k∞(T); it was used to fit the experimental rate coefficients using the Levenberg-Marquardt algorithm to minimize χ(2) calculated from the differences between experimental and calculated rate coefficients. Parameters for both k∞(T) and for energy transfer ⟨ΔE⟩down(T) were varied and optimized in the fitting procedure. A wide range of experimental data were fitted, covering the temperature range 300-2000 K. A high pressure limit of k∞(T) = 5.76 × 10(-11)(T/298 K)(-0.34) cm(3) molecule(-1) s(-1) was obtained, which agrees well with the best available theoretical expression." @default.
• W1852858645 created "2016-06-24" @default.
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• W1852858645 date "2015-06-05" @default.
• W1852858645 modified "2023-09-24" @default.
• W1852858645 title "Reanalysis of Rate Data for the Reaction CH₃ + CH₃ → C₂H₆ Using Revised Cross Sections and a Linearized Second-Order Master Equation" @default.
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• W1852858645 doi "https://doi.org/10.1021/acs.jpca.5b01002" @default.
• W1852858645 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25992467" @default.
• W1852858645 hasPublicationYear "2015" @default.
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