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Density functional calculation of core-electron binding energies of glycine conformers

TitleDensity functional calculation of core-electron binding energies of glycine conformers
Publication TypeJournal Article
Year of Publication1996
AuthorsChong, DP
JournalCanadian Journal of Chemistry-Revue Canadienne De Chimie
Volume74
Pagination1005-1007
Date PublishedJun
Type of ArticleArticle
ISBN Number0008-4042
KeywordsAPPROXIMATION, BASIS-SETS, core-electron binding energies, DENSITY-FUNCTIONAL THEORY, GAS, GLYCINE, HAM-3, SEMIEMPIRICAL MO THEORY
Abstract

Our recent procedure of computing accurate core-electron binding energies (CEBEs) with density-functional theory is applied to glycine conformers in this work. The procedure uses the unrestricted generalized transition-state model and a combined functional of Becke’s 1988 exchange with Perdew’s 1986 correlation. When a large basis set such as Dunning’s correlation-consistent polarized valence quadruple zeta set is used, the average absolute deviation from experiment for the CEBEs of the most stable conformer of glycine is only 0.2 eV, compared with 18 eV for Koopmans’ theorem.

URL<Go to ISI>://A1996VA96600029