The estimation of electron affinities fromab initio 1s orbital energies |
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Authors: | Kenneth J. Tupper Ernest R. Davidson Joseph J. Gajewski |
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Affiliation: | (1) Department of Chemistry, Indiana University, 47405 Bloomington, IN, USA |
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Abstract: | Summary It has been found that the electron affinities of alkoxy-radicals can be estimated using a correlation with the 1s orbital energy of the oxygen on the associated alkoxy-anion, EA=–0.64503 * (1s orbital energy) –351.58. The method assumes that the species of interest accepts the electron into an orbital which is localized on the oxygen. |
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Keywords: | Alkoxy Electron affinity |
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