Abstract
The first C–H bond dissociation energy ( D 0 ) of ethylene is calculated using the Generalized-Valence-Bond-Perfect Pairing (GVB-PP) and coupled cluster (CCSD and CCSD(T)) methods. The CCSD(T) results indicate that it is close to 460 kJ mol −1. The GVB-PP method is used to investigate the relative energies and structural behavior along the reaction coordinates for propylene → methyl + vinyl and for propylene → H + propen-2-yl. The D 0 obtained using the GVB-PP, CCSD and CCSD(T) methods are compared to earlier theoretical literature values.
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