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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
Pressure: 1.01 bar
Rate expression:
1.0x103 [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 0.02.
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