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Author(s):   Li, Q.S.; Zhang, Y.; Zhang, S.W.
Title:   Dual level direct ab initio and density-functional theory dynamics study on the unimolecular decomposition of CH3OCH2 radical
Journal:   J. Phys. Chem. A:
Volume:   108
Page(s):   2014 - 2019
Year:   2004
Reference type:   Journal article
Squib:   2004LI/ZHA2014-2019

Reaction:   CH3OCH2CH2O + ·CH3
Reaction order:   1
Temperature:   200 - 2500 K
Rate expression:   1.27x1014 [s-1] (T/298 K)-0.22 e-113908 [J/mole]/RT
Category:  Theory
Data type:   Ab initio
Comments:   Ab initio and DFT study of the unimolecular decomposition of CH3OCH2. A variety of different ab initio and DFT methods were used. The highest level was QCSID(T)/aug-cc-pVTZ energies using MP21K/6-31+G(d,p) geometries. Microcanonical variational transition state theory using the VKLab program was used to calculate rate expressions using transition state potential energy surface. Agreement with experimental data was fair with the calculated rate constants about 1.5-2.0 higher than experimental values. See Sehested et al, IJCK 29, 627 (1997) and Loucks and Laidler, Can J Chem 45, 2767 (1967).

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
200 2.47E-16
300 1.86E-6
400 1.59E-1
500 1.43E2
600 1.32E4
700 3.33E5
800 3.74E6
900 2.44E7
1000 1.09E8
1100 3.72E8
1200 1.03E9
1300 2.43E9
1400 5.09E9
1500 9.62E9
1600 1.68E10
1700 2.74E10
1800 4.23E10
1900 6.25E10
2000 8.86E10
2100 1.21E11
2200 1.62E11
2300 2.10E11
2400 2.66E11
2500 3.32E11