Computed rate coefficients and product yields for c-C[subscript 5] H[subscript 5] + CH[subscript 3] [right arrow] products
Name
Green_computed rate coefficient.pdf
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861.67 KB
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Author(s)
Sharma, Sandeep
Green, William H.
Date Issued
July 2009
Journal
Journal of Physical Chemistry A
Publisher
American Chemical Society
Citation
S. Sharma and W.H. Green, “Computed rate coefficients and product yields for c-C[subscript 5] H[subscript 5] + CH[subscript 3] [right arrow] products,” The Journal of Physical Chemistry A, vol. 113, 2009, pp. 8871-8882.
Version
Author's final manuscript
Abstract
Using quantum chemical methods, we have explored the region of the C[subscript 6]H[subscript 8] potential energy surface that is relevant in predicting the rate coefficients of various wells and major product channels following the reaction between cyclopentadienyl radical and methyl radical, c-C[subscript 5]H[subscript 5] + CH[subscript 3]. Variational transition state theory is used to calculate the high-pressure-limit rate coefficient for all of the barrierless reactions. RRKM theory and the master equation are used to calculate the pressure dependent rate coefficients for 12 reactions. The calculated results are compared with the limited experimental data available in the literature and the agreement between the two is quite good. All of the rate coefficients calculated in this work are tabulated and can be used in building detailed chemical kinetic models.
MIT Department
Massachusetts Institute of Technology. Department of Chemical Engineering
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Creative Commons Attribution-Noncommercial-Share Alike
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DOI of Published Version
https://doi.org/10.1021/jp900679t
