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Author(s):   Li, Q.S.;Yang, J.;Zhang, S.W.
Title:   Reaction-path dynamics and theoretical rate constants for the CHnF4-n + O3 → HOOO + CHn-1F4-n (n=2,3) reactions
Journal:   AIAA J.
Volume:   110
Page(s):   11113 - 11119
Year:   2006
Reference type:   Journal article
Squib:   2006LI/YAN11113-11119

Reaction:   CH2F2 + O3 → HO3 + ·CHF2
Reaction order:   2
Temperature:   200 - 2500 K
Rate expression:   1.76x10-20 [cm3/molecule s] (T/298 K)6.42 e-128472 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure independent
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using variational transition state theory with tunneling correction.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 3.80E-55
300 7.84E-43
400 1.94E-36
500 1.85E-32
600 1.03E-29
700 1.09E-27
800 4.07E-26
900 7.41E-25
1000 8.12E-24
1100 6.10E-23
1200 3.44E-22
1300 1.55E-21
1400 5.82E-21
1500 1.89E-20
1600 5.45E-20
1700 1.42E-19
1800 3.39E-19
1900 7.54E-19
2000 1.57E-18
2100 3.11E-18
2200 5.86E-18
2300 1.06E-17
2400 1.84E-17
2500 3.09E-17