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Theoretical study of the electronic spectra of s-triazine vapour

TitleTheoretical study of the electronic spectra of s-triazine vapour
Publication TypeJournal Article
Year of Publication2009
AuthorsChong, DP
JournalCanadian Journal of Chemistry-Revue Canadienne De Chimie
Volume87
Pagination1148-1153
Date PublishedAug
Type of ArticleArticle
ISBN Number0008-4042
KeywordsAB-INITIO, AZINES, core-electron binding energies, DENSITY-FUNCTIONAL THEORY, DFT, electron spectra, ESCA, EXCHANGE-CORRELATION POTENTIALS, EXCITATION-ENERGIES, excitations, HYDROGEN, IONIZATION-POTENTIALS, ionizations, MOLECULAR CALCULATIONS, N-2, photoelectron spectra, s-triazine, SPECTROSCOPY, UV absorption
Abstract

The ionization and excitation spectra of valence and core electrons of s-triazine in the gas phase are studied with ab initio, density functional, and semi-empirical methods. 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. The calculated excitation energies are consistent with experiment.

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