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Author(s):   Cours, T.;Canneaux, S.;Bohr, F.
Title:   Features of the potential energy surface for the reaction of HO2 radical with acetone
Journal:   Int. J. Quant. Chem.
Volume:   107
Page(s):   1344 - 1354
Year:   2007
Reference type:   Journal article
Squib:   2007COU/CAN1344-1354

Reaction:   (CH3)2CO + HO2 → (CH3)2C(OH)OO
Reaction order:   2
Temperature:   298 K
Rate expression:   3.49x10-16 [cm3/molecule s]
Category:  Theory
Data type:   Ab initio
Pressure dependence:   Rate constant is pressure independent
Comments:   Ab initio study, using quantum chemical computations. CCSD(T)/6-311G(d,p) energies. (CH3)2CO + HO2 -> (CH3)2C(OH)OO Ea = 36.1 kJ/mol DrH = -39.4 kJ/mol
Rate constant derived using TST theory. Consistent with (factor of 2) with upper limit rate constant measurements of Gierczak, Ravishankara, IJCK 32, 573 (2000)

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