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Author(s):   Ju, L.P.;Han, K.L.;Varandas, A.JC.
Title:   Variational transition-state theory study of the atmospheric reaction OH + O3 → HO2 + O2
Journal:   Int. J. Chem. Kinet.
Volume:   39
Page(s):   148 - 153
Year:   2007
Reference type:   Journal article
Squib:   2007JU/HAN148-153

Reaction:   ·OH + O3HO2 + O2
Reaction order:   2
Temperature:   100 - 2000 K
Rate expression:   3.76x10-13 [cm3/molecule s] (T/298 K)1.99 e-5022 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Comments:   Dynamical calculations carried out by the CVT/SCT method on the full-dimensional double many-body expansion potential energy surface of HO4. A classical barrier height of 10.56 kcal mol-1 and an effective one including ZPE correction of 1.884 kcal mol-1 were obtained.

Rate constants were presented in tabular form. The rate expression was derived by the abstractor.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
100 1.01E-16
200 8.28E-15
300 5.08E-14
400 1.49E-13
500 3.15E-13
600 5.54E-13
700 8.71E-13
800 1.27E-12
900 1.74E-12
1000 2.30E-12
1100 2.94E-12
1200 3.66E-12
1300 4.46E-12
1400 5.34E-12
1500 6.31E-12
1600 7.36E-12
1700 8.49E-12
1800 9.71E-12
1900 1.10E-11
2000 1.24E-11