Calculation of Ionization Potentials
- 1 August 1954
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 22 (8), 1304-1311
- https://doi.org/10.1063/1.1740387
Abstract
Based upon a united atom model, it has been shown that the ionization potentials of complex molecules can be calculated from molecular orbitals formed from group or united atom orbitals. With this method ionization potentials have been calculated for a large number of paraffins, olefins, aromatics, alkyl halides, amines, and oxygen compounds. With a few exceptions, the agreement of calculated and measured values is excellent.Keywords
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