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Accurate density functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. IV. Application to isomers of C3H6O, C3H3NO, and C6H6

TitleAccurate density functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. IV. Application to isomers of C3H6O, C3H3NO, and C6H6
Publication TypeJournal Article
Year of Publication1998
AuthorsChong, DP, Hu, CH
JournalJournal of Chemical Physics
Volume108
Pagination8950-8956
Date PublishedJun
Type of ArticleArticle
ISBN Number0021-9606
KeywordsAPPROXIMATION, ATOMS, ELECTRONEGATIVITY, ESCA, GAS, MICROWAVE-SPECTRUM, MOLECULES, PHOTOELECTRON-SPECTROSCOPY, PROTON AFFINITY, STATES
Abstract

The unrestricted generalized transition-state model using a gradient-corrected density functional was shown in previous papers to be a reliable procedure for calculating core-electron binding energies. Relativistic corrections were estimated. Recently, a more efficient basis was proposed and tested. The results indicated that the new scaled polarized valence triple-zeta basis performs as well as the much larger cc-pV5Z basis set. This procedure is followed in the present study of the known isomers of C3H6O, C3H3NO, and C6H6. The results demonstrate that x-ray photoelectron spectroscopy, complemented by accurate theoretical calculations, can indeed be used to help chemical analysis. (C) 1998 American Institute of Physics. [S0021-9606(98)00721-1]

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