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Author(s):   Saeys, M.; Reyniers, M.F.; Marin, G.B.; Van Speybroeck, V.; Waroquier, M.
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:   1,3-Butadiene + ·CH3CH2=CHCHCH2CH3
Reaction order:   2
Temperature:   298 K
Rate expression:   0.0 [cm3/molecule s] e-18300 [J/mole]/RT
Category:  Theory
Data type:   Ab initio
Comments:   1) Activation energies for 67 hydrocarbon radical addition and «beta»-scission reactions are calculated with the CBS-QB3 ab initio method. An extension of Benson’s group additivity method to activation energies is introduced.

2) Activation energies for 0 K and 1000 K are also listed. Partition function data are not provided and the temperature adjustments used partition functions that treat internal rotations as rigid rotor/harmonic oscillators.

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