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Performance assessment of density functional theory-based models using orbital momentum distributions

✍ Scribed by Wang, Feng; Pang, Wenning; Duffy, Patrick


Book ID
111900402
Publisher
Taylor and Francis Group
Year
2012
Tongue
English
Weight
514 KB
Volume
38
Category
Article
ISSN
0892-7022

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Analysis of XPS valence band spectra of
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XPS valence band spectra of 10 polymers (PE, PcI, PPG, PVME, PVA, PVMK, PAA, PMA, PMMA, and PGMA) were measured and simulated with the DMol ab initio molecular orbital program. We performed the calculations with model compounds such as trimers, pentamers, or hexamers of the polymers. The theoretical