ACTIVATED COMPLEXES FHH,CLHH, HFH,HCLH, HFF,HCLCL, FHF,CLHCL TWISTED C2H4 AND CH5. ABINITIO SCF 4-31G CALCULATIONS OF FORCE CONSTANTS OF C2H4 AND CH5, AND CNDO-S CALCULATIONS OF ELECTRONIC-TRANSITION ENERGIES

The vibrational wavenumbers and electronic transition energies of a number of activated complexes have been predicted for a series of elementary gas-phase reactions. The investigation was restricted to reactions which have been the subject of kinetic studies and for which reliable ab initio calculations of the transition state geometries have been made. It is hoped that the data predicted in this paper will be of use to kineticists in the interpretatic of observed reaction rates. © 1979.