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©NIST, 2013
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Author(s):   Zhang, L.; Yang, L.; Zhao, Y.; Zhang, J.; Feng, D.; Sun, S.
Title:   Effects of Water Molecule on CO Oxidation by OH: Reaction Pathways, Kinetic Barriers, and Rate Constants
Journal:   J. Phys. Chem. A
Volume:   121
Page(s):   4868 - 4880
Year:   2017
Reference type:   Journal article
Squib:   2017ZHA/YAN4868-4880

Reaction:   [·OH..OH2] complex + COCO2 + H2O +
Reaction order:   2
Temperature:   200 - 2000 K
Rate expression:   no rate data available
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure independent
Comments:   Reaction potential energy surface was studied using quantum chemistry and product channels were analyzed. Rate constants were calculated using transition state theory. Rate constants were calculated for a wide range of temperatures; however, no Arrhenius expressions are given for the k(T) dependences. Instead, rate constants for individual abstraction and addition channels at selected temperatures are presented in a tabular format. The results show that the additional water molecule would increase the free energy barriers and lower the rate constants by 1−2 orders of magnitude in the temperature range of 200 - 2000 K.

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