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Author(s):   Nguyen, T.L.; Peeters, J.; Vereecken, L.
Title:   Theoretical reinvestigation of the O(3P)+C6H6 reaction: Quantum chemical and statistical rate calculations
Journal:   J. Phys. Chem. A
Volume:   111
Page(s):   3836 - 3849
Year:   2007
Reference type:   Journal article
Squib:   2007NGU/PEE3836-3849

Reaction:   Benzene + Phenyl + ·OH
Reaction order:   2
Temperature:   1000 - 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 rate constants were calculated using transition state theory. Rate constants were calculated for a wide range of temperatures; however, no Arrhenius expression is given for the k(T) dependence. Instead, branching fractions of abstraction and addiction channels for individual temperatures are presented in a graphical format.

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