Calculated ionization potentials of the linear alkanes
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....
| Main Authors: | , |
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| Format: | Article |
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Taylor & Francis
1970
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| Online Access: | https://eprints.nottingham.ac.uk/166/ |
| _version_ | 1848790353411309568 |
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| author | Brailsford, David F. Ford, Brian |
| author_facet | Brailsford, David F. Ford, Brian |
| author_sort | Brailsford, David F. |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T18:11:16Z |
| format | Article |
| id | nottingham-166 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T18:11:16Z |
| publishDate | 1970 |
| publisher | Taylor & Francis |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-1662020-05-04T20:34:22Z https://eprints.nottingham.ac.uk/166/ Calculated ionization potentials of the linear alkanes Brailsford, David F. Ford, Brian 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. Taylor & Francis 1970 Article PeerReviewed Brailsford, David F. and Ford, Brian (1970) Calculated ionization potentials of the linear alkanes. Molecular Physics, 18 (5). pp. 621-630. ionization potentials equivalent orbital calculations spherical gaussian orbitals photoelectron spectra |
| spellingShingle | ionization potentials equivalent orbital calculations spherical gaussian orbitals photoelectron spectra Brailsford, David F. Ford, Brian Calculated ionization potentials of the linear alkanes |
| title | Calculated ionization potentials of the linear alkanes |
| title_full | Calculated ionization potentials of the linear alkanes |
| title_fullStr | Calculated ionization potentials of the linear alkanes |
| title_full_unstemmed | Calculated ionization potentials of the linear alkanes |
| title_short | Calculated ionization potentials of the linear alkanes |
| title_sort | calculated ionization potentials of the linear alkanes |
| topic | ionization potentials equivalent orbital calculations spherical gaussian orbitals photoelectron spectra |
| url | https://eprints.nottingham.ac.uk/166/ |