Wardlaw, David M. and Marcus, R. A. (1986) Unimolecular reaction rate theory for transition states of any looseness. 3. Application to methyl radical recombination. Journal of Physical Chemistry, 90 (21). pp. 5383-5393. ISSN 0022-3654. doi:10.1021/j100412a098. https://resolver.caltech.edu/CaltechAUTHORS:20150629-124940889
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Abstract
The theory for unimolecular reactions described in part 1 is applied to the recombination of methyl radicals in the high-pressure limit. The model potential energy surface and the methodology are briefly described. Results are presented for the recombination rate constant k_ ∞ at T = 300, 500, 1000, and 2000 K. Canonical and Boltzmann averaged microcanonical values of k_ ∞ are compared, and the influence of a potential energy interpolation parameter and a separation-dependent symmetry correction on k_ ∞ are examined. Earlier theoretical models and extensive experimental results are compared with the present results which are found to have a negative temperature dependence. The present results agree well with some of the available but presently incomplete experimental determinations of the high-pressure recombination rate constant for this reaction over the 300-2000 K temperature range. There is also agreement with a decomposition rate constant for a vibrationally excited ethane molecule produced by chemical activation.
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| Additional Information: | © 1986 American Chemical Society. Received March 25, 1986. It is a pleasure to acknowledge the support of this research by the National Science Foundation (R.A.M.) and by the Natural Sciences and Engineering Research Council of Canada (D.M.W.). | |||||||||
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| Issue or Number: | 21 | |||||||||
| DOI: | 10.1021/j100412a098 | |||||||||
| Record Number: | CaltechAUTHORS:20150629-124940889 | |||||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20150629-124940889 | |||||||||
| Official Citation: | Wardlaw, D. M., & Marcus, R. A. (1986). Unimolecular reaction rate theory for transition states of any looseness. 3. Application to methyl radical recombination. The Journal of Physical Chemistry, 90(21), 5383-5393. doi: 10.1021/j100412a098 | |||||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | |||||||||
| ID Code: | 58674 | |||||||||
| Collection: | CaltechAUTHORS | |||||||||
| Deposited By: | INVALID USER | |||||||||
| Deposited On: | 29 Jun 2015 21:30 | |||||||||
| Last Modified: | 10 Nov 2021 22:09 |
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