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Accurate density functional calculations of core XPS spectra: simulating chemisorption and intermolecular effects on real systems?

TitleAccurate density functional calculations of core XPS spectra: simulating chemisorption and intermolecular effects on real systems?
Publication TypeJournal Article
Year of Publication1998
AuthorsBureau, C, Chong, DP
JournalJournal of Electron Spectroscopy and Related Phenomena
Volume88
Pagination657-663
Date PublishedMar
Type of ArticleProceedings Paper
ISBN Number0368-2048
KeywordsAPPROXIMATION, BASIS-SET, CHEMICAL-SHIFTS, ELECTRON BINDING-ENERGIES, GAS
Abstract

We present recent methods based on the density functional theory of electronic structures in which computed CEBEs are in remarkable agreement with experiment, with average absolute deviations from experiment of the order of 0.2-0.3 eV. These procedures take advantage of the speed and CPU time scaling of DFT as a function of system size: they are computationally tractable, even for surprisingly large systems such as condensed phases or molecules chemisorbed on metallic surfaces. Two examples are examined herein to illustrate this point. (C) 1998 Elsevier Science B.V.

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