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Accessibility information
Author(s):   Zhu, R.S.; Xu, Z.F.; Lin, M.C.
Title:   Ab Initio Studies of ClOx Reactions. I. Kinetics and Mechanism for the OH + ClO Reaction
Journal:   J. Chem. Phys.
Volume:   116
Page(s):   7452 - 7460
Year:   2002
Reference type:   Journal article
Squib:   2002ZHU/XU7452-7460

Reaction:   ·OH + ClOHO2 + ·Cl
Reaction order:   2
Temperature:   500 - 2500 K
Pressure:  203 bar
Rate expression:   1.88x10-12 [cm3/molecule s] (T/298 K)0.30 e6028 [J/mole]/RT
Category:  Experiment
Data type:   RRK(M) extrapolation
Comments:   Theoretical treatment of both singlet and triplet (singlet dominates) surfaces at G2M(CC2)//B3LYP/6-311+G(3df,2p) and master equation microcanonical variational RRKM, 200 - 500 K value given uses "best" value for HO2 heat of formation, without this k(T) = 1.24e-8 T^-1.09 exp(-99/T), former agrees with lowest experimental results, while latter lies in the midst of the widely scattered experimental measurments, the minor HCl (DCl) + (1)O2 channel branching ratio is 0.073 (0.045) from 200 - 500 K and increases to 0.085 - 0.137 (0.061 - 0.111) from 1000 to 2500 K, many errors in the paper could obscure results

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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