Calculated ionization potentials of the linear alkanes

Brailsford, David F.; Ford, Brian

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.

Citation

Brailsford, D. F., & Ford, B. (1970). Calculated ionization potentials of the linear alkanes. Molecular Physics, 18(5),

• Journal Article Type: Article
• Publication Date: Jan 1, 1970
• Deposit Date: Aug 8, 2005
• Publicly Available Date: Oct 9, 2007
• Journal: Molecular Physics
• Print ISSN: 0026-8976
• Publisher: Taylor & Francis Open
• Peer Reviewed: Peer Reviewed
• Volume: 18
• Issue: 5
• Keywords: ionization potentials, equivalent orbital calculations, spherical gaussian orbitals, photoelectron spectra
• Public URL: https://nottingham-repository.worktribe.com/output/1025872
• Additional Information: This PDF is a totally re-built and re-typeset "final draft" version.