NIST Chemical Kinetics Database

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