- Abstract:
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The rate constants of the two branches of H-abstractions from CH3OH by H atom and the corresponding reactions in reverse direction are calculated using the one-dimensional semiclassical transition state theory (1D SCTST). In this method, only the reaction mode vibration of the transition state (TS) is treated anharmonically, while the remaining internal degrees of freedom are treated as they would have been in a standard transition state theory calculation. A total of 8 ab initio single point...
Expand abstract - Publication status:
- Published
- Peer review status:
- Peer reviewed
- Version:
- Accepted manuscript
- Files:
-
-
(pdf, 681.4KB)
-
- Publisher copy:
- 10.1098/rsta.2017.0147
-
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- Publisher:
- Royal Society Publisher's website
- Journal:
- Philosophical Transactions A: Mathematical, Physical and Engineering Sciences Journal website
- Publication date:
- 2018-02-05
- Acceptance date:
- 2017-10-31
- DOI:
- EISSN:
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1422-0067
- ISSN:
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1661-6596
- Pubs id:
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pubs:809658
- URN:
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uri:05519321-a0a8-447a-a6a7-004fe9b138c8
- UUID:
-
uuid:05519321-a0a8-447a-a6a7-004fe9b138c8
- Local pid:
- pubs:809658
- Copyright holder:
- Clary and Shan
- Copyright date:
- 2018
- Notes:
-
© 2018 The Author(s)
Published by the Royal Society. All rights reserved.
Journal article
Application of One-Dimensional Semiclassical Transition State Theory to the CH3OH+H -> CH2OH/CH3O+H2 Reactions
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