Abstract
Energy defects, barriers to reaction, and saddle point geometries have been calculated for the H + HX (X = F-I) abstraction and exchange reactions by using generalized valence bond and configuration interaction methods. For this prototypical series of homologous reactions nearly quantitative relationships could be established between (1) the barrier heights and the energy of the bond being broken and (2) the bond extensions at the saddle points. While a simple bond energy-bond order type relationship was found between the bond extensions at the saddle points for the abstraction reactions, such arguments applied to the energetics of the reactions do not provide a satisfactory explanation of the barrier heights.
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