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Author(s):   Sivaramakrishnan, R.; Michael, J.V.; Klippenstein, S.J.
Title:   Direct Observation of Roaming Radicals in the Thermal Decomposition of Acetaldehyde
Journal:   J. Phys. Chem. A
Volume:   114
Page(s):   755 - 764
Year:   2010
Reference type:   Journal article
Squib:   2010SIV/MIC755-764

Reaction:   CH3CHO + DHD + CH3CO
Reaction order:   2
Temperature:   200 - 2500 K
Rate expression:   4.47x10-13 [cm3/molecule s] (T/298 K)2.58 e-4615 [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 transition state theory.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 9.97E-15
300 7.16E-14
400 2.39E-13
500 5.60E-13
600 1.08E-12
700 1.83E-12
800 2.86E-12
900 4.18E-12
1000 5.84E-12
1100 7.85E-12
1200 1.02E-11
1300 1.31E-11
1400 1.63E-11
1500 2.00E-11
1600 2.42E-11
1700 2.88E-11
1800 3.40E-11
1900 3.98E-11
2000 4.61E-11
2100 5.29E-11
2200 6.04E-11
2300 6.85E-11
2400 7.72E-11
2500 8.66E-11