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RESEARCH PRODUCT
On the photoelectron spectrum ofp-benzoquinone
Thomas BallyMichael AllanJürgen GaussTomas SkalickyKurt W. SattelmeyerJohn F. Stantonsubject
Photoemission spectroscopyAb initio quantum chemistry methodsChemistryDegenerate energy levelsSpectrum (functional analysis)General Physics and AstronomyElectronPhysical and Theoretical ChemistryAtomic physicsBenzoquinoneLower energyIondescription
A high-resolution photoelectron spectrum of p-benzoquinone in the low energy (9.5–11.5 eV) region is reported and analyzed with the aid of simulations based on high-level ab initio calculations. The results generally support the notion that the two prominent spectral features in this region are each due to a pair of final ion states. The lower energy feature beginning near 10 eV is due to oxygen lone-pair ionizations, while that beginning near 11 eV comes from π electron removal. Contrary to previous interpretations of the spectrum, however, the results of this study indicate that the two π states are nearly degenerate, with the strongest peak in the photoelectron spectrum representing a convolution of the corresponding pair of 0–0 ionizations.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2001-07-01 | The Journal of Chemical Physics |