Kinetics Database Logo     Home
©NIST, 2022
Accessibility information
Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences

Contact Us to Submit an Article



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


Administrative Links

DOC home page

NIST home page

MML home page

Chemical Sciences Division

Applied Chemicals and Materials Division

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
Rate expression:   1.3x1014 [s-1] e-25500 [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 = 1.1 x 1014s-1 and E = 25.1 kj mol-1) and BH&HLYP (A = 3.7 x 1014s-1 and E = 28.9 kj mol-1) levels of density-functional theory.

View full bibliographic record.