Relation between C1s XPS binding energy and calculated partial charge of carbon atoms in polymers
| Autor: | Eugene Wilusz, Ljiljana Korugic-Karasz, Frank E. Karasz, Tamás Körtvélyesi, Eufrozina A. Hoffmann, Zoltan A. Fekete |
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| Rok vydání: | 2005 |
| Předmět: |
Valence (chemistry)
Chemistry Binding energy Heteroatom Condensed Matter Physics Biochemistry Condensed Matter::Materials Science Partial charge Molecular geometry X-ray photoelectron spectroscopy Core electron Physics::Atomic and Molecular Clusters Physical chemistry Physical and Theoretical Chemistry Atomic physics Mulliken population analysis |
| Zdroj: | Journal of Molecular Structure: THEOCHEM. 725:5-8 |
| ISSN: | 0166-1280 |
| DOI: | 10.1016/j.theochem.2005.02.021 |
| Popis: | A correlation has been developed for corrected experimental C 1s XPS binding energies of polymers vs. calculated partial charges of carbon atom in model oligomers. Representative polymers containing a wide variety of heteroatoms such as Cl, F, O, N, Si have been selected. Molecular geometry was determined with the semiempirical valence orbital AM1 method, and Mulliken population analysis was applied to calculate partial atomic charges. The resulting charge-potential model equation can be used to predict core electron binding energies in polymers and deconvolute XPS spectra. |
| Databáze: | OpenAIRE |
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