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Author(s):   Park, J.; Xu, Z.F.; Lin, M.C.
Title:   Thermal decomposition of ethanol. II. A computational study of the kinetics and mechanism for the H+C2H5OH reaction
Journal:   J. Chem. Phys.
Volume:   118
Page(s):   9990 - 9996
Year:   2003
Reference type:   Journal article
Squib:   2003PAR/XU9990-9996

Reaction:   C2H5OH + ·C2H5 + H2O
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   Ab initio study of Ethanol + H reaction channels. Rate constants based on ab initio transition states. Ab initio energies calculated using G2M method with B3LYP/6-311+G(d,p). Rate expressions calculated using Truhlars Polyrate program using SCT/CVT method (small curvature tunnelling correction/canonical variational transition state theory).

Found barriers of
7.2 kcal/mol for CH3CH(OH)* + H2 channel
13.3 kcal/mol for CH2OHCH2* + H2 channel
15.0 kcal/mol for CH3CH2O* + H2 channel
27.2 kcal/mol for CH3CH2* + H2O channel
The first channel dominates at all temperatures, the second channel begins to contribute at about 1000 K and is roughly equal at 3000 K, the third channel is <5% even at 3000 K. The fourth channel is kinetically insignificant.

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