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Author(s):   Zhang, Q.Z.; Gu, Y.S.; Wang, S.K.
Title:   Theoretical studies on the variational transitional state theory rate constants for the hydrogen abstraction reaction of O (3P) with CH3Cl and CH2Cl2
Journal:   J. Chem. Phys.
Volume:   119
Page(s):   4339 - 4345
Year:   2003
Reference type:   Journal article
Squib:   2003ZHA/GU4339-4345

Reaction:   CH3Cl + ·OH + ·CH2Cl
Reaction order:   2
Temperature:   200 - 3000 K
Rate expression:   1.83x10-25 [cm3/molecule s] (T/298 K)4.36 e-11421 [J/mole]/RT
Category:  Theory
Data type:   Ab initio
Comments:   Theory, QCISD(T)/6-311G(3df,2p)//MP2/6-311G(2d,p) rates by CVT/SCT (canonical variational TST and small curvature tunnelling - little variational effect, tunneling important at low T), nearly degenerate barriers on 3A and 3A surfaces with very similar kinetics, direct H abstraction only

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 3.35E-29
300 1.93E-27
400 2.13E-26
500 1.12E-25
600 3.92E-25
700 1.06E-24
800 2.44E-24
900 4.93E-24
1000 9.08E-24
1100 1.56E-23
1200 2.53E-23
1300 3.92E-23
1400 5.83E-23
1500 8.41E-23
1600 1.18E-22
1700 1.62E-22
1800 2.17E-22
1900 2.86E-22
2000 3.71E-22
2100 4.74E-22
2200 5.98E-22
2300 7.46E-22
2400 9.20E-22
2500 1.13E-21
2600 1.36E-21
2700 1.64E-21
2800 1.96E-21
2900 2.32E-21
3000 2.73E-21