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Accessibility information
Author(s):   Dash, M. R.; Rajakumar, B.
Title:   Abstraction and addition kinetics of C2H radicals with CH4, C2H6, C3H8, C2H4, and C3H6: CVT/SCT/ISPE and hybrid meta-DFT methods
Journal:   Phys. Chem. Chem. Phys.
Volume:   17
Page(s):   3142 - 3156
Year:   2015
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2015DAS/RAJ3142-3156

Reaction:   C3H8 + ·C2H → Other Products + C2H2
Reaction order:   2
Temperature:   150 - 5000 K
Rate expression:   3.81x10-12 [cm3/molecule s] (T/298 K)1.98 e5795 [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 variational transition state theory with tunneling correction. The quoted expression is for the sum of all channels. Channel-specific rate constants are given in the Supplementary Material for the article in a tabular format; no k(T) expressions are provided.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
150 1.02E-10
200 5.65E-11
300 3.94E-11
400 3.90E-11
500 4.28E-11
600 4.87E-11
700 5.60E-11
800 6.44E-11
900 7.38E-11
1000 8.41E-11
1100 9.53E-11
1200 1.07E-10
1300 1.20E-10
1400 1.34E-10
1500 1.49E-10
1600 1.64E-10
1700 1.81E-10
1800 1.98E-10
1900 2.15E-10
2000 2.34E-10
2100 2.54E-10
2200 2.74E-10
2300 2.95E-10
2400 3.17E-10
2500 3.40E-10
2600 3.63E-10
2700 3.88E-10
2800 4.13E-10
2900 4.39E-10
3000 4.65E-10
3100 4.93E-10
3200 5.21E-10
3300 5.50E-10
3400 5.80E-10
3500 6.11E-10
3600 6.42E-10
3700 6.75E-10
3800 7.08E-10
3900 7.41E-10
4000 7.76E-10
4100 8.11E-10
4200 8.48E-10
4300 8.85E-10
4400 9.23E-10
4500 9.61E-10
4600 1.00E-9
4700 1.04E-9
4800 1.08E-9
4900 1.12E-9
5000 1.17E-9