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Author(s):   Yu, H.G.; Muckerman, J.T.; Francisco, J.S.
Title:   Quantum force molecular dynamics study of the reaction of O atoms with HOCO
Journal:   J. Chem. Phys.
Volume:   127
Page(s):  
Year:   2007
Reference type:   Journal article
Squib:   2007YU/MUC94302

Reaction:   HOCO + CO2 + ·OH
Reaction order:   2
Temperature:   298 K
Rate expression:   1.44x10-11 [±1.4x10-12 cm3/molecule s]
Category:  Theory
Data type:   Other theoretical
Pressure dependence:   Rate constant is pressure independent
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using direct ab initio dynamics. Rate constants were calculated for a wide range of temperatures; however, no Arrhenius expression is given for the k(T) dependence. Instead, rate constants for individual temperatures are presented in a tabular format. The authors give the units of cm3 mol-1 s-1 for the numerical values of the rate constant. Apparently, they meant to use cm3 molecule-1 s-1 as the units.

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