Extended Hückel calculations of the ionization potentials of some conjugated hydrocarbons |
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Authors: | Robert James Jerrard Alfred Terry Amos Peter Arthur Brook |
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Institution: | (1) Department of Mathematics and Department of Metallurgy and Materials Science, University of Nottingham, Nottingham, England |
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Abstract: | The prediction of ionization potentials of conjugated hydrocarbons using extended Hückel theory is reevaluated. Consequently, two major modifications to the theory are proposed and then tested on five sample molecules. Allowance for distinct sigma and pi orbital parameters as well as for diagonal and off-diagonal parameters constitute the changes examined and are shown to arise naturally from the theory. Subsequent testing of the reproduction of photoelectron spectra indicates significant improvements over previous usage of extended Hückel theory. |
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Keywords: | Ionization potentials Extended Hü ckel theory Conjugated hydrocarbons |
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