Kinetics Database Logo

Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences


Rate Our Products and Services


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

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):   Medvedev, D.M.; Gray, S.K.; Goldfield, E.M.; Lakin, M.J.; Troya, D.; Schatz, G.C.
Title:   Quantum wave packet and quasiclassical trajectory studies of OH+CO: Influence of the reactant channel well on thermal rate constants
Journal:   J. Chem. Phys.
Volume:   120
Page(s):   1231 - 1238
Year:   2004
Reference type:   Journal article
Squib:   2004MED/GRA1231-1238

Reaction:   CO + ·OHCO2 +
Reaction order:   2
Temperature:   100 - 1500 K
Rate expression:   no rate data available
Category:  Theory
Data type:   Other theoretical
Comments:   Rate coefficients are provided in graphic form for T=100K-1500K. The title reaction was studied with both six-dimensional quantum wave packets and quasiclassical trajectories, determining reaction probabilities and thermal rate coefficients, and studying the influence of the reactant channel hydrogen-bonded complex well on the reaction dynamics. The calculations use the recently developed Lakin–Troya–Schatz–Harding (LTSH) ground electronic state potential energy surface, along with a modified surface developed for this study (mod-LTSH), in which the reactant channel well is removed. Rate coefficients are provided in graphic form.

View full bibliographic record.