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Accessibility information
Author(s):   Zhu, R. S.; Lin, M. C.
Title:   Ab initio chemical kinetics for ClO reactions with HOx, ClOx and NOx (x=1, 2): A review
Journal:   Comput. Theor. Chem.
Volume:   965
Page(s):   328 - 339
Year:   2011
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2011ZHU/LIN328-339

Reaction:   ·OH + ClOHO2 + ·Cl
Reaction order:   2
Temperature:   500 - 2500 K
Rate expression:   1.88x10-12 [cm3/molecule s] (T/298 K)0.30 e6028 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure independent
Comments:   Potential energy surfaces for a series of reactions were studied using quantum chemistry. Rate constants were calculated using transition state theory and, for pressure-dependent rate constants, master equation methods. The quoted expression is for P < 200 atm.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
500 9.35E-12
600 7.76E-12
700 6.84E-12
800 6.25E-12
900 5.86E-12
1000 5.58E-12
1100 5.37E-12
1200 5.22E-12
1300 5.10E-12
1400 5.01E-12
1500 4.95E-12
1600 4.89E-12
1700 4.85E-12
1800 4.82E-12
1900 4.80E-12
2000 4.78E-12
2100 4.77E-12
2200 4.76E-12
2300 4.75E-12
2400 4.75E-12
2500 4.75E-12