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Application of One-Dimensional Semiclassical Transition State Theory to the CH3OH+H -> CH2OH/CH3O+H2 Reactions

Abstract:

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...

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Publication status:
Published
Peer review status:
Peer reviewed
Version:
Accepted manuscript

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Publisher copy:
10.1098/rsta.2017.0147

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More by this author
Institution:
University of Oxford
Division:
MPLS Division
Department:
Chemistry; Physical & Theoretical Chem
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MPLS Division
Department:
Chemistry; Physical & Theoretical Chem
Oxford college:
Magdalen College
Role:
Author
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:
1422-0067
ISSN:
1661-6596
Pubs id:
pubs:809658
URN:
uri:05519321-a0a8-447a-a6a7-004fe9b138c8
UUID:
uuid:05519321-a0a8-447a-a6a7-004fe9b138c8
Local pid:
pubs:809658

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