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Accessibility information
Author(s):   Zhang, Y.; Zhang, S.W.; Li, Q.S.
Title:   Ab initio calculations and mechanism of two proton migration reactions of ethoxy radical
Journal:   Chem. Phys.
Volume:   308
Page(s):   109 - 116
Year:   2005
Reference type:   Journal article
Squib:   2005ZHA/ZHA109-116

Reaction:   CH3CH2HOCH2CH2·
Reaction order:   1
Temperature:   200 - 2500 K
Rate expression:   7.85 [s-1] (T/298 K)11.90 e-18624 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   MPW1K/6-31+G(d,p) methods were employed to optimize the geometries of all stationary points and to calculate the minimum energy path (MEP). The energies of all the stationary points were refined at the QCISD(T)/aug-cc-pVTZ level of theory. The thermal gas phase rate constants were evaluated based on the energetics from the QCISD(T)/aug-cc-pVTZ//MPW1K/6-31+G(d,p) level of theory using both microcanonical variational transition state theory (lVT) and canonical variational transition state theory (CVT) with the Eckart tunneling correction.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
200 9.33E-7
300 4.86E-3
400 9.64E-1
500 4.21E1
600 7.77E2
700 8.29E3
800 6.06E4
900 3.36E5
1000 1.51E6
1100 5.75E6
1200 1.92E7
1300 5.75E7
1400 1.57E8
1500 3.97E8
1600 9.39E8
1700 2.10E9
1800 4.46E9
1900 9.06E9
2000 1.77E10
2100 3.33E10
2200 6.09E10
2300 1.08E11
2400 1.87E11
2500 3.15E11