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Author(s):   Zhang, Q.; Wang, S.; Gu, Y.
Title:   Direct Ab Initio and Kinetic Calculation for the Abstraction Reaction of Atomic O (3P) with CH3Br
Journal:   Chem. Phys. Lett.
Volume:   352
Page(s):   521 - 528
Year:   2002
Reference type:   Journal article
Squib:   2002ZHA/WAN521-528

Reaction:   O(3P) + CH3Br·OH + ·CH2Br
Reaction order:   2
Temperature:   200 - 3000 K
Rate expression:   1.65x10-13 [cm3/molecule s] (T/298 K)2.33 e-17593 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Comments:   Direct hydrogen abstraction reaction, G2MP2/6-311G(2d, p)//UMP2/6-311G(2d, p) and canonical variational transition-state theory with a small curvature tunneling effect, variational effect is small, but tunelling is significant at low temperature, good agreement with experiments (sum of two PES for A prime and A double prime states)

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 1.65E-18
300 1.45E-16
400 1.65E-15
500 7.99E-15
600 2.47E-14
700 5.86E-14
800 1.17E-13
900 2.06E-13
1000 3.33E-13
1100 5.04E-13
1200 7.25E-13
1300 1.00E-12
1400 1.34E-12
1500 1.74E-12
1600 2.20E-12
1700 2.74E-12
1800 3.36E-12
1900 4.05E-12
2000 4.83E-12
2100 5.69E-12
2200 6.64E-12
2300 7.67E-12
2400 8.81E-12
2500 1.00E-11
2600 1.14E-11
2700 1.28E-11
2800 1.43E-11
2900 1.59E-11
3000 1.77E-11