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Author(s):   Wang, S.K.; Zhang, Q.Z.; Gu, Y.S.
Title:   Theoretical study on the abstract reaction of O(3P) with CHFCl2
Journal:   Chem. Phys. Lett.
Volume:   373
Page(s):   33 - 38
Year:   2003
Reference type:   Journal article
Squib:   2003WAN/ZHA33-38

Reaction:   O(3P) + CHFCl2CF2Cl2 +
Reaction order:   2
Temperature:   200 - 3000 K
Rate expression:   1.6x10-13 [cm3/molecule s] (T/298 K)3.55 e-20999 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Comments:   Energies of the transition state are reported from ab initio UQCISD(T)//MP2/6-311G(2d,p) level calculations. chosen. The rotational partition functions were calculated classically,and thevibrational modes were treated as quantum-mechanical separable harmonic oscillators. Only thecentrifugal-dominant small-curvature tunneling effect correction method was used in our calculation of the rate constant.

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 1.27E-19
300 3.61E-17
400 8.22E-16
500 6.41E-15
600 2.84E-14
700 8.97E-14
800 2.26E-13
900 4.88E-13
1000 9.39E-13
1100 1.66E-12
1200 2.73E-12
1300 4.27E-12
1400 6.38E-12
1500 9.19E-12
1600 1.28E-11
1700 1.75E-11
1800 2.32E-11
1900 3.03E-11
2000 3.89E-11
2100 4.91E-11
2200 6.12E-11
2300 7.53E-11
2400 9.17E-11
2500 1.11E-10
2600 1.32E-10
2700 1.57E-10
2800 1.84E-10
2900 2.15E-10
3000 2.50E-10