Journal article
Tunnelling and the kinetic isotope effect in CH3 + CH4 → CH4 + CH3: An application of semiclassical transition state theory
- Abstract:
- One-dimensional semiclassical transition state theory is applied to study the rate constants of the CH 3 +CH 4 reaction and its hydrogen-substituted isotopic analogues. This requires calculation of vibrational frequencies at the reactant, product and transition states, and the anharmonic constants of the reaction coordinate at the transition state. The reactions studied have a hindered rotor vibration at the transition states, whose behaviour is approximated using two methods. The results show very good agreement to experimental and other theoretical results. The three reactions studied allow evaluation of both primary and secondary kinetic isotope effects in the title reaction.
- Publication status:
- Published
- Peer review status:
- Peer reviewed
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- Files:
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(Preview, Accepted manuscript, pdf, 558.3KB, Terms of use)
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- Publisher copy:
- 10.1016/j.cplett.2018.01.002
Authors
+ Engineering and Physical Sciences Research Council
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- Grant:
- CentreforDoctoralTraininginTheory
- ModellinginChemicalSciences(ProjectGrantNo.EP/L015722/1
- Publisher:
- Elsevier
- Journal:
- Chemical Physics Letters More from this journal
- Volume:
- 693
- Pages:
- 88-94
- Publication date:
- 2018-01-03
- Acceptance date:
- 2018-01-02
- DOI:
- ISSN:
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0009-2614
- Keywords:
- Pubs id:
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pubs:820476
- UUID:
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uuid:500ef046-8ad9-43b6-9b49-47cd320d4a71
- Local pid:
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pubs:820476
- Source identifiers:
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820476
- Deposit date:
-
2018-01-19
Terms of use
- Copyright holder:
- Elsevier BV
- Copyright date:
- 2018
- Notes:
- Copyright © 2018 Elsevier B.V. This is the accepted manuscript version of the article. The final version is available online from Elsevier at: https://doi.org/10.1016/j.cplett.2018.01.002
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