Computed rate coefficients and product yields for c-C[subscript 5] H[subscript 5] + CH[subscript 3] [right arrow] products
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[su...
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
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American Chemical Society
2009
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| Online Access: | http://hdl.handle.net/1721.1/49489 |
| _version_ | 1826212096652607488 |
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| author | Sharma, Sandeep Green, William H. |
| author2 | Massachusetts Institute of Technology. Department of Chemical Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Chemical Engineering Sharma, Sandeep Green, William H. |
| author_sort | Sharma, Sandeep |
| collection | MIT |
| description | 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. |
| first_indexed | 2024-09-23T15:16:20Z |
| format | Article |
| id | mit-1721.1/49489 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T15:16:20Z |
| publishDate | 2009 |
| publisher | American Chemical Society |
| record_format | dspace |
| spelling | mit-1721.1/494892022-10-02T01:48:55Z Computed rate coefficients and product yields for c-C[subscript 5] H[subscript 5] + CH[subscript 3] [right arrow] products Sharma, Sandeep Green, William H. Massachusetts Institute of Technology. Department of Chemical Engineering Green, William H. Green, William H. Sharma, Sandeep 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. 2009-10-19T13:46:39Z 2009-10-19T13:46:39Z 2009-07 2009-01 Article http://purl.org/eprint/type/SubmittedJournalArticle 1089-5639 http://hdl.handle.net/1721.1/49489 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. en_US http://dx.doi.org/10.1021/jp900679t Journal of Physical Chemistry A Creative Commons Attribution-Noncommercial-Share Alike http://creativecommons.org/licenses/by-nc-sa/3.0/ application/pdf American Chemical Society Barbara Balkwill |
| spellingShingle | Sharma, Sandeep Green, William H. Computed rate coefficients and product yields for c-C[subscript 5] H[subscript 5] + CH[subscript 3] [right arrow] products |
| title | Computed rate coefficients and product yields for c-C[subscript 5] H[subscript 5] + CH[subscript 3] [right arrow] products |
| title_full | Computed rate coefficients and product yields for c-C[subscript 5] H[subscript 5] + CH[subscript 3] [right arrow] products |
| title_fullStr | Computed rate coefficients and product yields for c-C[subscript 5] H[subscript 5] + CH[subscript 3] [right arrow] products |
| title_full_unstemmed | Computed rate coefficients and product yields for c-C[subscript 5] H[subscript 5] + CH[subscript 3] [right arrow] products |
| title_short | Computed rate coefficients and product yields for c-C[subscript 5] H[subscript 5] + CH[subscript 3] [right arrow] products |
| title_sort | computed rate coefficients and product yields for c c subscript 5 h subscript 5 ch subscript 3 right arrow products |
| url | http://hdl.handle.net/1721.1/49489 |
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