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Author(s):   Ryzhkov, A.B.; Ariya, P.A.
Title:   A theoretical study of the reactions of parent and substituted Criegee intermediates with water and the water dimer
Journal:   Phys. Chem. Chem. Phys.
Volume:   6
Page(s):   5042 - 5050
Year:   2004
Reference type:   Journal article
Squib:   2004RYZ/ARI5042-5050

Reaction:   (H2O)2 + CH2OO → H2O + HOCH2OOH
Reaction order:   2
Temperature:   298 K
Pressure:  1.01 bar
Rate expression:   2.6x10-12 [cm3/molecule s]
Category:  Theory
Data type:   Transition state theory
Comments:   Geometry otimization by B3LYP with the 6-311+G(2d,2p) basis set. IRC used to examine correspondence of calculated TS with reactants and products. Single-point calculations carried out at CCSD and CCSD(T) levels. Rate constants calculated by conventional TST theory with Eckart tunneling.
Quoted rate constant represents the sum of pathways through two prereactive complexes with the water dimer.
Calculated reaction proceeds through the formation of an intermediate. If the intermediate is ignored, the calculated rate constant is: k = 2.0 x 10-12 cm3s-1

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