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Author(s):   Lakshmanan, S.; Pratihar, S.; Machado, F.B.C.; Hase, W.L.
Title:   Direct Dynamics Simulation of the Thermal (CH2)-C-3 + O-3(2) Reaction. Rate Constant and Product Branching Ratios
Journal:   J. Phys. Chem. A
Volume:   122
Page(s):   4808 - 4818
Year:   2018
Reference type:   Journal article
Squib:   2018LAK/PRA4808-4818

Reaction:   O2 + ·CH2CO + H2O
Reaction order:   2
Reference reaction:   O2 + ·CH2 → Products
Reference reaction order:   2
Temperature:   300 K
Rate expression:   3.2x10-1
Category:  Theory
Data type:   Other theoretical
Pressure dependence:   Rate constant is pressure independent
Comments:   Direct dynamics simulations were performed to study the reaction on both the singlet and triplet potential energy surfaces (PESs). The simulations were performed at the UM06/6-311++G(d,p) level of theory. Trajectories were calculated at a temperature of 300 K, and all reactive trajectories proceeded through the carbonyl oxide Criegee intermediate, CH2OO, on both the singlet and triplet PESs. Branching fractions of individual product channels were calculated.

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