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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:
1-C10H22 → 1-C4H9 + 1-hexyl radical
Reaction order:
1
Temperature:
500 - 2000
K
Rate expression:
5.86x1022 [s-1] (T/298 K)-3.21 e-400854 [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 | 1.48E-20 |
| 600 | 7.86E-14 |
| 700 | 4.63E-9 |
| 800 | 1.65E-5 |
| 900 | 9.17E-3 |
| 1000 | 1.39E0 |
| 1100 | 8.18E1 |
| 1200 | 2.38E3 |
| 1300 | 4.06E4 |
| 1400 | 4.52E5 |
| 1500 | 3.60E6 |
| 1600 | 2.18E7 |
| 1700 | 1.06E8 |
| 1800 | 4.25E8 |
| 1900 | 1.46E9 |
| 2000 | 4.41E9 |