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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 + O· → CO2 + ·OH
Reaction order:
2
Temperature:
200 - 1000
K
Rate expression:
no rate data available
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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