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Title: Direct combined ab initio/transition state theory study of the kinetics of the abstraction reactions of halogenated methanes with hydrogen atoms
Journal: J. Phys. Chem. A
Volume: 108
Page(s): 10586 - 10593
Year: 2004
Reference type: Journal article
Squib: 2004LOU/GON10586-10593
Reaction:
CH2Cl2 + H· → H2 + CHCl2
Reaction order:
2
Temperature:
700 - 2500
K
Rate expression:
1.96x10-12 [cm3/molecule s] (T/298 K)2.07 e-27646 [J/mole]/RT
Category: Theory
Data type:
Transition state theory
Pressure dependence:
Rate constant is pressure independent
Comments:
CCSD(T)/6-311++G(3df,3pd)//UMP2/6-311++G(d,p) ab initio calculations of the PES and canonical TST calculations of the rate constant with Wigner correction for tunneling.
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [cm3/molecule s] |
|---|---|
| 700 | 9.93E-14 |
| 800 | 2.37E-13 |
| 900 | 4.80E-13 |
| 1000 | 8.63E-13 |
| 1100 | 1.42E-12 |
| 1200 | 2.19E-12 |
| 1300 | 3.20E-12 |
| 1400 | 4.48E-12 |
| 1500 | 6.05E-12 |
| 1600 | 7.94E-12 |
| 1700 | 1.02E-11 |
| 1800 | 1.28E-11 |
| 1900 | 1.57E-11 |
| 2000 | 1.91E-11 |
| 2100 | 2.28E-11 |
| 2200 | 2.70E-11 |
| 2300 | 3.16E-11 |
| 2400 | 3.67E-11 |
| 2500 | 4.22E-11 |