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Accessibility information
Author(s):   Ji, Y.M.; Wu, J.Y.; Liu, J.Y.; Li, Z.S.; Sun, C.C.
Title:   Theoretical study and rate constants calculation for the ClCH2OH + Cl reaction
Journal:   Chem. Phys. Lett.
Volume:   417
Page(s):   345 - 350
Year:   2006
Reference type:   Journal article
Squib:   2006JI/WU345-350

Reaction:   ClCH2OH + ·ClHCl + CH2ClO
Reaction order:   2
Temperature:   240 - 2000 K
Rate expression:   1.59x10-13 [cm3/molecule s] (T/298 K)2.23 e-41016 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure independent
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using variational transition state theory with tunneling correction.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
240 1.16E-22
300 1.16E-20
400 1.35E-18
500 2.61E-17
600 2.03E-16
700 9.27E-16
800 3.01E-15
900 7.77E-15
1000 1.70E-14
1100 3.29E-14
1200 5.81E-14
1300 9.53E-14
1400 1.47E-13
1500 2.17E-13
1600 3.08E-13
1700 4.23E-13
1800 5.65E-13
1900 7.36E-13
2000 9.40E-13