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

TitleDensity functional theory study on the electron spectra of 1,4-benzoquinone vapour
Publication TypeJournal Article
Year of Publication2010
AuthorsChong, DP
JournalMOLECULAR PHYSICS
Volume108
Pagination2459-2466
ISSN0026-8976
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.

DOI10.1080/00268976.2010.501347