Calculated ionization potentials of the linear alkanes
Open Access
- 1 May 1970
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 18 (5) , 621-630
- https://doi.org/10.1080/00268977000100691
Abstract
The equivalent orbital (EO) method is investigated and used for predicting outer and inner ionization potentials of the linear alkanes. The calculated ionization potentials are in good agreement with those observed in photoelectron spectra provided that a set of 12 parameters is used in the theory. An optimization technique is used to find the best values for the parameters and a single transferable parameter set can be found which is applicable to all the n-alkanes. A good fit to the experimental results can only be obtained if the uppermost molecular orbital of the n-alkanes is an antisymmetrical orbital built up from CH equivalent orbitals.Keywords
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