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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 + CH3CF2
Reaction order:   2
Temperature:   200 - 3000 K
Rate expression:   9.14x10-13 [cm3/molecule s] (T/298 K)2.22 e-34322 [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 4.10E-22
300 9.81E-19
400 5.79E-17
500 7.49E-16
600 4.45E-15
700 1.67E-14
800 4.70E-14
900 1.08E-13
1000 2.17E-13
1100 3.89E-13
1200 6.46E-13
1300 1.01E-12
1400 1.49E-12
1500 2.11E-12
1600 2.89E-12
1700 3.85E-12
1800 5.00E-12
1900 6.36E-12
2000 7.95E-12
2100 9.77E-12
2200 1.18E-11
2300 1.42E-11
2400 1.68E-11
2500 1.97E-11
2600 2.29E-11
2700 2.64E-11
2800 3.03E-11
2900 3.44E-11
3000 3.89E-11