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©NIST, 2013
Accessibility information
Author(s):   Gulvi, N.R.; Patel, P.; Badani, P.M.
Title:   Exploring unimolecular dissociation kinetics of ethyl dibromide through electronic structure calculations
Journal:   Chem. Phys.
Volume:   505
Page(s):   55 - 63
Year:   2018
Reference type:   Journal article
Squib:   2018GUL/PAT55-63

Reaction:   CH2BrCH2BrC2H4 + Br2
Reaction order:   1
Temperature:   298 - 1400 K
Rate expression:   4.23x1014 [s-1] e-372418 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory with tunneling correction.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
298 2.23E-51
300 6.08E-51
400 9.88E-35
500 5.26E-25
600 1.60E-18
700 6.87E-14
800 2.04E-10
900 1.03E-7
1000 1.49E-5
1100 8.75E-4
1200 2.60E-2
1300 4.60E-1
1400 5.39E0