AN EXAMINATION OF THE BEBO MODEL WITH THE RESULTS OF AB-INITIO CALCULATIONS OF A REACTION-SERIES

The BEBO (bond energy-bond order) model of Johnston and Parr is examin ed with the results of ab initio MO calculations on a series of metath etic reactions which involve hydrogen transfer. Energies are calculate d at the 6-31G*/PMP2 = full//6-31G** level while the bond orders are estimated using the 6-31G* basis set with the geometry optimisation a t the single configuration unrestricted Hartree-Fock frame. Our analys is reveals that the bond-order exponent in the BEBO theory is greater than unity for the reaction series and the entropy term becomes implic itly present in the BEBO model.