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Accessibility information
Author(s):   Zhang, Q.; Zhang, R.Q.; Gu, Y.
Title:   Kinetics and mechanism of O(3P) reaction with CH3CHF2: a theoretical study
Journal:   J. Phys. Chem. A
Volume:   108
Page(s):   1064 - 1068
Year:   2004
Reference type:   Journal article
Squib:   2004ZHA/ZHA1064-1068

Reaction:   CH3CHF2 + ·OH + CH2CHF2
Reaction order:   2
Temperature:   200 - 3000 K
Rate expression:   1.18x10-12 [cm3/molecule s] (T/298 K)2.28 e-51383 [J/mole]/RT
Category:  Theory
Data type:   Ab initio
Comments:   Rate constants derived from ab initio transition state calculations. Rate expressions determined from transition states using Polyrate program with SCT/CVT (small curvature tunneling correction to canonical variational transition state theory). Transition states energies calculated using QCISD(T)/6-311+G(3df,2pd) using MP2/6-311G(d,p) geometries. Abstraction from the alpha site is more facile accounting for 80% at mid temperatures (1000 K) regime of interest. Total calculated rate constants are about 2-3 times lower than experimental measurements. See for example Shiina et al, Chem. Phys. Lett. 336, 242 (2001).

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 1.80E-26
300 1.35E-21
400 4.49E-19
500 1.64E-17
600 1.95E-16
700 1.21E-15
800 4.94E-15
900 1.52E-14
1000 3.85E-14
1100 8.40E-14
1200 1.64E-13
1300 2.92E-13
1400 4.85E-13
1500 7.62E-13
1600 1.14E-12
1700 1.65E-12
1800 2.29E-12
1900 3.11E-12
2000 4.11E-12
2100 5.33E-12
2200 6.77E-12
2300 8.46E-12
2400 1.04E-11
2500 1.27E-11
2600 1.53E-11
2700 1.82E-11
2800 2.14E-11
2900 2.50E-11
3000 2.90E-11