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Author(s):   Mereau, R.; Rayez, M.-T; Rayez, J.-C.; Caralp, F.; Lesclaux, R.
Title:   Theoretical Study on the Atmospheric Fate of Carbonyl Radicals: Kinetics of Decomposition Reactions
Journal:   Phys. Chem. Behav. Atmos. Pollut. Proc. Eur. Symp.
Volume:   3
Page(s):   4712 - 4717
Year:   2001
Reference type:   Journal article
Squib:   2001MER/RAY4712-4717

Reaction:   CH3OC(·)(O) → CO2 + ·CH3
Reaction order:   1
Temperature:   298 K
Rate expression:   1.9x1014 [s-1] e-60200 [J/mole]/RT
Category:  Theory
Data type:   Ab initio
Pressure dependence:   Rate constant is high pressure limit
Comments:   Radical and saddle point geometries fully optimized at the MP2(full)/6-31G(d) level for the G2(MP2)method. The calculated rotational constants, vibrational frequencies, and barrier heights used to predict infinate pressure pre-exponential factor and activation energy (which is taken as a RT correction to the activation enthalpy).

Arrhenius parameters were also calculated at the B3LYP (A = 0.94x 1014s-1 and E = 48.5 kj mol-1) and BH&HLYP (A = 0.91x 1014s-1 and E = 78.6kj mol-1) levels of density-functional theory.

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