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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 + → CH2=CHCH=CHCH=C=O
Reaction order:   2
Temperature:   300 - 2000 K
Pressure:  1.33E-7 - 133 bar
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 RRKM and master equation modeling. Rate constants were calculated for wide ranges of temperature and pressure; however, no Arrhenius expressions are given for the k(T) dependences. Instead, branching fractions for product channels at individual temperatures are presented in a graphical format as functions of pressure.

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