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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:   2,2,3,3-Tetramethylpentanetert-C4H9 + (CH3)2C(·)CH2CH3
Reaction order:   1
Temperature:   500 - 2000 K
Rate expression:   1.11x1023 [s-1] (T/298 K)-2.46 e-348749 [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 1.14E-14
600 8.61E-9
700 1.28E-4
800 1.65E-1
900 4.19E1
1000 3.42E3
1100 1.22E5
1200 2.37E6
1300 2.86E7
1400 2.39E8
1500 1.49E9
1600 7.29E9
1700 2.93E10
1800 1.00E11
1900 3.00E11
2000 7.97E11