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Accessibility information
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:   CH2Cl2 + ·OH + CHCl2
Reaction order:   2
Temperature:   200 - 3000 K
Rate expression:   6.15x10-22 [cm3/molecule s] (T/298 K)3.26 e-16626 [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

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 7.62E-27
300 8.01E-25
400 1.08E-23
500 6.09E-23
600 2.15E-22
700 5.72E-22
800 1.26E-21
900 2.45E-21
1000 4.31E-21
1100 7.05E-21
1200 1.09E-20
1300 1.61E-20
1400 2.29E-20
1500 3.15E-20
1600 4.22E-20
1700 5.54E-20
1800 7.12E-20
1900 9.01E-20
2000 1.12E-19
2100 1.38E-19
2200 1.68E-19
2300 2.02E-19
2400 2.40E-19
2500 2.84E-19
2600 3.32E-19
2700 3.87E-19
2800 4.47E-19
2900 5.14E-19
3000 5.87E-19