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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.

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