IONIZATION POTENTIALS OF ALKYL FREE RADICALS AND n -ALKANES THROUGH C 17 H 36 BY ENERGY-CALIBRATED MOLECULAR ORBITAL METHODS

Abstract

Ionization potentials are calculated by simple energy-calibrated molecular orbital techniques for the normal alkanes through C 17 H 36 and for some normal and branched alkyl free radicals. A model is formulated which allows the computations to be extended to extremely large molecules by using "radical" orbitals as well as atomic orbitals in the expansion scheme. Auto-ionization levels as well as ionization potentials are calculated for the radicals. Computed and observed values are in good agreement where recent experimental data are available.