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Calculated ionization potentials of the linear alkanes

Brailsford, David F.; Ford, Brian

Authors

David F. Brailsford

Brian Ford



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
Peer Reviewed Peer Reviewed
Volume 18
Issue 5
Keywords ionization potentials, equivalent orbital calculations, spherical gaussian orbitals, photoelectron spectra
Public URL http://eprints.nottingham.ac.uk/id/eprint/166
Copyright Statement Copyright information regarding this work can be found at the following address: http://eprints.nottingham.ac.uk/end_user_agreement.pdf
Additional Information This PDF is a totally re-built and re-typeset "final draft" version.

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