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

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

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 "...

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Veröffentlicht in:Canadian journal of chemistry 1966-06, Vol.44 (12), p.1455-1462
Hauptverfasser: Melton, Charles E., Joy, Hubert W.
Format: Artikel
Sprache:eng
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Zusammenfassung: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.
ISSN:0008-4042
1480-3291
DOI:10.1139/v66-215