IONIZATION POTENTIALS OF ALKYL FREE RADICALS AND n-ALKANES THROUGH C17H36 BY ENERGY-CALIBRATED MOLECULAR ORBITAL METHODS
- 15 June 1966
- journal article
- Published by Canadian Science Publishing in Canadian Journal of Chemistry
- Vol. 44 (12) , 1455-1462
- https://doi.org/10.1139/v66-215
Abstract
Ionization potentials are calculated by simple energy-calibrated molecular orbital techniques for the normal alkanes through C17H36 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.Keywords
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