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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) + CHFCl2 → CF2Cl2 + H·
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 |
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