Calculated ionization potentials of the linear alkanes

Brailsford, David F. and Ford, Brian (1970) Calculated ionization potentials of the linear alkanes. Molecular Physics, 18 (5). pp. 621-630.

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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 thle 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.

Item Type: Article
Additional Information: This PDF is a totally re-built and re-typeset "final draft" version.
Uncontrolled Keywords: ionization potentials, equivalent orbital calculations, spherical gaussian orbitals, photoelectron spectra
Schools/Departments: University of Nottingham UK Campus > Faculty of Science > School of Computer Science
University of Nottingham UK Campus > Faculty of Science > School of Mathematical Sciences
University of Nottingham UK Campus > Faculty of Science > School of Chemistry
Depositing User: Brailsford, Prof David
Date Deposited: 08 Aug 2005
Last Modified: 26 Aug 2014 17:09
URI: http://eprints.nottingham.ac.uk/id/eprint/166

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