Title: Correlation of free-electron molecular orbital energies with π ionization energies of aromatic hydrocarbons
Abstract: With the introduction of an effective mass m* into the simple free-electron model, the π-orbital energies of aromatic hydrocarbons containing up to 10 condensed benzene rings correlate closely with the π-band positions of the corresponding photoelectron spectra. For a sample of 70 π-orbitals the linear regression yields a standard error SE = 0.129 eV. Compared to HMO results, the number of accidental degeneracies is drastically reduced and the correlation is significantly improved. The free-electron results also compare favorably to those obtained by the PPP, EH and MINDO/2 methods which were scaled by two additional parameters.
Publication Year: 1979
Publication Date: 1979-11-01
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 6
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