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Author(s):   Yao, Q.; Cao, X.-M.; Zong, W.-G.; Sun, X.-H.; Li, Z.-R.; Li, X.-Y.
Title:   Potential Energy Surface for Large Barrierless Reaction Systems: Application to the Kinetic Calculations of the Dissociation of Alkanes and the Reverse Recombination Reactions
Journal:   J. Phys. Chem. A
Volume:   122
Page(s):   4869 - 4881
Year:   2018
Reference type:   Journal article
Squib:   2018YAO/CAO4869-4881

Reaction:   (CH3)3CCH2CH3tert-C4H9 + ·C2H5
Reaction order:   1
Temperature:   500 - 2000 K
Rate expression:   1.47x1022 [s-1] (T/298 K)-3.00 e-391601 [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 reaction channels were analyzed. Rate constants were calculated over wide ranges of temperatures and pressures using transition state theory, RRKM, and master equation. Modified Arrhenius expressions are presented for individual pressures (0.01 - 100 atm of Ar) in the supporting information for the article. The quoted expression is for the high-pressure limit.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
500 3.83E-20
600 1.46E-13
700 6.82E-9
800 2.05E-5
900 1.00E-2
1000 1.37E0
1100 7.42E1
1200 2.03E3
1300 3.26E4
1400 3.48E5
1500 2.66E6
1600 1.56E7
1700 7.35E7
1800 2.89E8
1900 9.73E8
2000 2.88E9