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Title: Ab initio group contribution method for activation energies for radical additions
Journal: AICHE J.
Volume: 50
Page(s): 426 - 444
Year: 2004
Reference type: Journal article
Squib: 2004SAE/REY426-444
Reaction:
1-C4H9 → C2H4 + ·C2H5
Reaction order:
1
Temperature:
298
K
Rate expression:
0.0 [s-1] e-119000 [J/mole]/RT
Category: Theory
Data type:
Ab initio
Comments:
Activation energies for 67 hydrocarbon radical addition and «beta»-scission reactions are calculated with the CBS-QB3 ab initio method. An extension of Bensons group additivity method to activation energies is introduced.
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