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Accessibility information
Author(s):   Drougas, E.; Papayannis, D.K.; Kosmas, A.M.
Title:   Quantum mechanical and kinetic studies of the reaction of methyl radicals with molecular bromine
Journal:   J. Mol. Struct. THEOCHEM
Volume:   623
Page(s):   211 - 219
Year:   2003
Reference type:   Journal article
Squib:   2003DRO/PAP211-219

Reaction:   ·CH3 + Br2CH3Br + Br·
Reaction order:   2
Temperature:   298 - 532 K
Rate expression:   5.42x10-11 [cm3/molecule s] (T/298 K)-0.74 e-1711 [J/mole]/RT
Category:  Theory
Data type:   Ab initio
Comments:   Rate constants based on ab initio transition states. Rate constants derived using both RRKM and QCT approaches. Energies calculated using CCSD(T)/6-311+G(d) wiht MP2/6-311+G(d) geometries. This rate expression is NIST fit to Table 5 in paper for the RRKM results.

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
298 2.71E-11
300 2.71E-11
325 2.70E-11
350 2.67E-11
375 2.64E-11
400 2.60E-11
425 2.56E-11
450 2.53E-11
475 2.49E-11
500 2.45E-11
525 2.41E-11
532 2.39E-11