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):   Joshi, A.V.; Wang, H.;
Title:   Master equation modeling of wide range temperature and pressure dependence of CO + OH -> Products
Journal:   Int. J. Chem. Kinet.
Volume:   38
Page(s):   57 - 73
Year:   2006
Reference type:   Journal article
Squib:   2006JOS/WAN57-73

Reaction:   CO + ·OHCO2 +
Reaction order:   2
Rate expression:   no rate data available
Category:  Experiment
Data type:   RRK(M) extrapolation
Pressure dependence:   Rate constant is pressure dependent
Comments:   Temperature and pressure dependence of rate expressions too complicated to abstract here. Double exponential low pressure rate expression and falloff parameters. Rate constants agree well with available experimental data under wide range of temperatures and pressures.

Master equation modeling of CO + OH -> Products. Used CCSD(T)/cc-pVTZ PES of 2001YU/MUC547. Use a detailed treatment of density of staes of the trans-HOCO and cis-HOCO isomerization and OH hindered rotor. This treatment necessary because standard RRKM/master equation modeling does not take into account coupling between hindered rotor and dissociation pathways. The fundamental problem is that the barrier to H atom elimination from HOCO is significantly higher from trans-HOCO than cis-HOCO, yet isomerization (hindered rotor) barrier is low.

View full bibliographic record.