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Title: Theoretical studies on the variational transitional state theory rate constants for the hydrogen abstraction reaction of O (3P) with CH3Cl and CH2Cl2
Journal: J. Chem. Phys.
Volume: 119
Page(s): 4339 - 4345
Year: 2003
Reference type: Journal article
Squib: 2003ZHA/GU4339-4345
Reaction:
CH2Cl2 + O· → ·OH + CHCl2
Reaction order:
2
Temperature:
200 - 3000
K
Rate expression:
6.15x10-22 [cm3/molecule s] (T/298 K)3.26 e-16626 [J/mole]/RT
Category: Theory
Data type:
Ab initio
Comments:
Theory, QCISD(T)/6-311G(3df,2p)//MP2/6-311G(2d,p) rates by CVT/SCT (canonical variational TST and small curvature tunnelling - little variational effect, tunneling important at low T), nearly degenerate barriers on 3A and 3A surfaces with very similar kinetics, direct H abstraction only
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [cm3/molecule s] |
|---|---|
| 200 | 7.62E-27 |
| 300 | 8.01E-25 |
| 400 | 1.08E-23 |
| 500 | 6.09E-23 |
| 600 | 2.15E-22 |
| 700 | 5.72E-22 |
| 800 | 1.26E-21 |
| 900 | 2.45E-21 |
| 1000 | 4.31E-21 |
| 1100 | 7.05E-21 |
| 1200 | 1.09E-20 |
| 1300 | 1.61E-20 |
| 1400 | 2.29E-20 |
| 1500 | 3.15E-20 |
| 1600 | 4.22E-20 |
| 1700 | 5.54E-20 |
| 1800 | 7.12E-20 |
| 1900 | 9.01E-20 |
| 2000 | 1.12E-19 |
| 2100 | 1.38E-19 |
| 2200 | 1.68E-19 |
| 2300 | 2.02E-19 |
| 2400 | 2.40E-19 |
| 2500 | 2.84E-19 |
| 2600 | 3.32E-19 |
| 2700 | 3.87E-19 |
| 2800 | 4.47E-19 |
| 2900 | 5.14E-19 |
| 3000 | 5.87E-19 |