Density functional theory study on the electron spectra of 1,4-benzoquinone vapour

Abstract

The ionization and excitation spectra of valence and core electrons of 1,4-benzoquinone in the gas phase have been studied with density functional theory. The results are compared with available experimental data and previous calculations. New estimates and some new assignments are proposed for the ionization energies of both valence and core electrons and the calculated excitation energies agree well with experiment.

Keywords:

• ionizations
• photoelectron spectra
• excitations
• UV visible absorption
• electron spectra
• core-electron binding energies
• 1,4-benzoquinone
• p-benzoquinone

Acknowledgement

The author is grateful to the Natural Sciences and Engineering Research Council (NSERC) of Canada for financial support and appreciates the opportunity to contribute a paper in this special volume of Molecular Physics honoring Professor H.F. Schaefer III.