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Application of one-dimensional semiclassical transition state theory to the CH(3)OH + H ⇌ CH(2)OH/CH(3)O + H(2) reactions

The rate constants of the two branches of H-abstractions from CH(3)OH by the H-atom and the corresponding reactions in the 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 s...

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Bibliografiske detaljer
Udgivet i:Philos Trans A Math Phys Eng Sci
Main Authors: Shan, Xiao, Clary, David C.
Format: Artigo
Sprog:Inglês
Udgivet: The Royal Society Publishing 2018
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC5805916/
https://ncbi.nlm.nih.gov/pubmed/29431675
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1098/rsta.2017.0147
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