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Density functional calculation of core-electron binding energies of isomers of C3H6O2 and C3H5NO

TitleDensity functional calculation of core-electron binding energies of isomers of C3H6O2 and C3H5NO
Publication TypeJournal Article
Year of Publication2000
AuthorsChong, DP, Cavigliasso, G
JournalInternational Journal of Quantum Chemistry
Volume76
Pagination44-50
Date PublishedJan
Type of ArticleArticle
ISBN Number0020-7608
KeywordsAPPROXIMATION, ATOMS, core-electron binding energies, DFT, ISOMERS, MOLECULES, ZETA BASIS-SET
Abstract

The core-electron binding energies of six isomers of C3H6O2 and four isomers of C3H5NO were calculated by a DFT/uGTS/scaled-pVTZ approach. An average absolute deviation from experiment of 0.15 eV was found for 14 C, N, and O Is energies. The results confirm the distinctive nature of the X-ray photoelectron spectra (XPS) of isomers and support the use of electron spectroscopy complemented by accurate theoretical predictions as a tool for chemical analysis. (C) 2000 John Wiley & Sons, Inc.

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