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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:   1.77x1014 [s-1] e-145561 [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 8.02E-12
400 1.74E-5
500 1.10E-1
600 3.77E1
700 2.43E3
800 5.55E4
900 6.31E5
1000 4.41E6
1100 2.17E7
1200 8.17E7
1300 2.51E8
1400 6.56E8
1500 1.51E9
1600 3.13E9
1700 5.96E9
1800 1.06E10
1900 1.76E10
2000 2.79E10