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Accessibility information
Author(s):   Chang, J.G.; Chen, H.T.; Xu, S.C.; Lin, M.C.
Title:   Computational study on the kinetics and mechanisms for the unimolecular decomposition of formic and oxalic Acids
Journal:   J. Phys. Chem. A
Volume:   111
Page(s):   6789 - 6797
Year:   2007
Reference type:   Journal article
Squib:   2007CHA/CHE6789-6797

Reaction:   HOOCCOOH → dihydroxycarbene + CO2
Reaction order:   1
Temperature:   300 - 2000 K
Rate expression:   9.85x1013 [s-1] e-154473 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using RRKM. This channel is one of two producing dihydroxycarbene and CO2; rate constants for the two channels were calculated separately.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
300 1.25E-13
400 6.63E-7
500 7.18E-3
600 3.51E0
700 2.93E2
800 8.08E3
900 1.07E5
1000 8.41E5
1100 4.55E6
1200 1.86E7
1300 6.12E7
1400 1.70E8
1500 4.11E8
1600 8.92E8
1700 1.77E9
1800 3.24E9
1900 5.58E9
2000 9.10E9