Semi-empirical calculation of activation energy for a number of bimolecular reactions. Part I

Department of Chemistry, University College of Science, Calcutta-9, India.

Abstract

Using MULLIKEN’S magic formula for the calculation of bond dissociation energy, the bond energies of the activated complexes for a number of bimolecular reactions have been calculated. The activation energy estimated for these reactions appears to be in good agreement with the experimental data and those calculated by NOYES using an empirical potential function. This calculation clearly demonstrates the role of orbital overlap in determining the energy of transition state.