Kinetics Database Logo

Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences

Feedback

Rate Our Products and Services

Help


Other Databases

NIST Standard Reference Data Program

NIST Chemistry Web Book

NDRL-NIST Solution Kinetics Database

NIST Computational Chemistry Comparison and Benchmark Database

The NIST Reference on Constants, Units, and Uncertainty

More...


Administrative Links

NIST home page

MML home page

Chemical and Biochemical Reference Data Division

MML home page

Chemical and Biochemical Reference Data Division

  NIST Logo Home
©NIST, 2013
Accessibility information
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
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.

View full bibliographic record.