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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:   2
Temperature:   300 - 2000 K
Rate expression:   1.69x10-2 [cm3/molecule s] (T/298 K)-0.01 e-139536 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is low 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) [cm3/molecule s]
300 8.56E-27
400 1.01E-20
500 4.45E-17
600 1.19E-14
700 6.49E-13
800 1.30E-11
900 1.33E-10
1000 8.59E-10
1100 3.95E-9
1200 1.41E-8
1300 4.12E-8
1400 1.04E-7
1500 2.30E-7
1600 4.63E-7
1700 8.58E-7
1800 1.48E-6
1900 2.42E-6
2000 3.77E-6