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Accessibility information
Author(s):   Zhu, R.S.; Lin, M.C.
Title:   Ab Initio Studies of ClOx Radical Reactions: V. Evidence for a New Path in the Cl + ClOOCl Reaction
Journal:   J. Phys. Chem. A
Volume:   107
Page(s):   3836 - 3840
Year:   2003
Reference type:   Journal article
Squib:   2003ZHU/LIN3836-3840

Reaction:   Cl2O2 + ·ClCl2 + ClOO
Reaction order:   2
Temperature:   200 - 1000 K
Rate expression:   8.06x10-11 [cm3/molecule s] (T/298 K)1.10 e981 [J/mole]/RT
Category:  Theory
Data type:   Ab initio
Comments:   1) The reaction is the sum of rate coefficients that express the direct abstraction and metathesis through a complex channels. The direct abstraction rate constant can be expressed by kdirect( cm3 molecule-1 s-1) = 1.53 x 10-13T1.1 exp(118/T). The indirect abstraction rate constant for the formation of Cl2 + ClOO can be expressed as kindirect( cm3 molecule-1 s-1) = 7.14x10-12T0.86 exp(-2370/T). The temperature range of 200-1000 K applies for both equations.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 9.38E-11
250 1.07E-10
300 1.20E-10
350 1.35E-10
400 1.50E-10
450 1.65E-10
500 1.80E-10
550 1.96E-10
600 2.12E-10
650 2.28E-10
700 2.44E-10
750 2.60E-10
800 2.77E-10
850 2.93E-10
900 3.10E-10
950 3.27E-10
1000 3.44E-10