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Density functional theory study on the electron spectra of naphthalene and azulene vapours

TitleDensity functional theory study on the electron spectra of naphthalene and azulene vapours
Publication TypeJournal Article
Year of Publication2010
AuthorsChong, DP
JournalCANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE
Volume88
Pagination787-796
Date PublishedAUG
ISSN0008-4042
Abstract

The ionization and excitation spectra of valence and core electrons of naphthalene and azulene in the gas phase are studied with density functional theory. The results are compared with available experimental data and previous calculations. New estimates are proposed for the ionization energies of both valence and core electrons and the calculated excitation energies are consistent with experiment.

DOI10.1139/V10-041