Author(s):   Tokmakov, I.V.; Lin, M.C.
Title:   Combined quantum chemical/RRKM-ME computational study of the phenyl plus ethylene, vinyl plus benzene, and H plus styrene reactions
Journal:   J. Phys. Chem. A
Volume:   108
Page(s):   9697 - 9714
Year:   2004
Reference type:   Journal article
Squib:   2004TOK/LIN9697-9714

Associated entries:

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Rate expression: k(T) = A (T/298 K)ⁿ e^-Ea/RT
Rate expression units:
First order: s^-1
Second order: cm³/molecule s
Third order: cm⁶/molecule² s
R = 8.314472 J / mole K

Energy Units	J	Molecular Units	Molecule
Pressure Units	bar	Temperature Units	K
Base Volume Unit	cm	Reference Temperature	298.0
Evaluation Temperature	298.0

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Squib	Reaction	Temp [K]	A	n	Ea [J/mole]	k(298.00 K)	Order
2004TOK/LIN9697-9714	C₂H₄ + Phenyl → Products	250 - 2500	7.32E-19	1.96	-8073	1.90E-17	2
2004TOK/LIN9697-9714	C₂H₄ + Phenyl → Benzene + C₂H₃	250 - 2500	1.57E-26	4.47	1.87E04	8.25E-30	2
2004TOK/LIN9697-9714	Benzene + C₂H₃ → Products	250 - 2500	3.11E-17	1.47	2.32E04	2.71E-21	2
2004TOK/LIN9697-9714	Benzene + C₂H₃ → C₂H₄ + Phenyl	250 - 2500	6.77E-25	4.02	3.68E04	2.37E-31	2
2004TOK/LIN9697-9714	Styrene + H· → Products						2

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