Kinetics Database Resources
Rate Our Products and Services
Other Databases
NIST Standard Reference Data Program
NDRL-NIST Solution Kinetics Database
NIST Computational Chemistry Comparison and Benchmark Database
The NIST Reference on Constants, Units, and Uncertainty
Administrative Links
 |
Home ©NIST, 2013 Accessibility information |
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.
View full bibliographic record.