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Accessibility information
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 + H2 + HOCH2CH2
Reaction order:   2
Temperature:   300 - 3000 K
Rate expression:   2.58x10-13 [cm3/molecule s] (T/298 K)3.20 e-29924 [J/mole]/RT
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.

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
300 1.63E-18
400 8.19E-17
500 1.01E-15
600 6.02E-15
700 2.32E-14
800 6.77E-14
900 1.63E-13
1000 3.40E-13
1100 6.40E-13
1200 1.11E-12
1300 1.81E-12
1400 2.79E-12
1500 4.13E-12
1600 5.90E-12
1700 8.17E-12
1800 1.10E-11
1900 1.46E-11
2000 1.89E-11
2100 2.41E-11
2200 3.02E-11
2300 3.74E-11
2400 4.57E-11
2500 5.53E-11
2600 6.62E-11
2700 7.87E-11
2800 9.27E-11
2900 1.08E-10
3000 1.26E-10