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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:   CCl3C(O)(.) → CO + ·CCl3
Reaction order:   1
Temperature:   298 K
Pressure:  1.01 bar
Rate expression:   1.4x108 [s-1]
Category:  Theory
Data type:   Ab initio
Pressure dependence:   Rate constant is pressure dependent
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 with RRKM calculations to obtain the rate constant at 1 atm pressure. The ratio of the 1 atm rate constant to the infinate pressure rate constant was calculated to be 0.03..

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