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©NIST, 2013
Accessibility information
Author(s):   Gomez, N.D.; Codnia, J.; Azcarate, M.L.; Cobos, C.J.
Title:   Quantum chemical and kinetic study of the CCl2 self-recombination reaction
Journal:   Comput. Theor. Chem.
Volume:   1121
Page(s):   1 - 10
Year:   2017
Reference type:   Journal article
Squib:   2017GOM/COD1-10

Reaction:   CCl2 (X 1A1) + CCl2 (X 1A1)C2Cl4
Reaction order:   2
Temperature:   300 - 2000 K
Rate expression:   1.69x10-12 [±9.95x10-13 cm3/molecule s] (T/298 K)(0.80±0.10)
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   Reaction potential energy surface was studied using quantum chemistry. The high pressure rate constants were derived from a simplified statistical adiabatic channel model (SSACM) and from a SACM combined with classical trajectory calculations. Falloff parameterization was provided for argon bath gas: Fcent(Ar) = exp(-T/1800 K) + 0.88[exp(-T/170 K) - exp(-T/1800 K)] + exp(-8100 K/T)

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
300 1.70E-12
400 2.14E-12
500 2.56E-12
600 2.96E-12
700 3.35E-12
800 3.73E-12
900 4.09E-12
1000 4.45E-12
1100 4.81E-12
1200 5.15E-12
1300 5.49E-12
1400 5.83E-12
1500 6.16E-12
1600 6.49E-12
1700 6.81E-12
1800 7.13E-12
1900 7.44E-12
2000 7.75E-12