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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 + ·OH → CO2 + H·
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 LakinTroyaSchatzHarding (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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