Theoretical Auger electron spectra of polymers by density functional theory calculations using model dimers

Theoretical Auger electron spectra of polymers by density functional theory calculations using model dimers

We propose a new approach for analysis of Auger electron spectra (AES) of polymers by density functional theory (DFT) calculations with the Slater's transition-state concept. Simulated AES and X-ray photoelectron spectra (XPS) of four polymers [(CH2CH2)n (PE), (CH2CH(CH3))n (PP), (CH2CH(OCH3))n...

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Veröffentlicht in:Journal of computational chemistry. - 1984. - 23(2002), 3 vom: 01. Feb., Seite 394-401
1. Verfasser: Otsuka, Takao (VerfasserIn)
Weitere Verfasser: Koizumi, Seiji, Endo, Kazunaka, Kawabe, Hiroyuki, Chong, Delano P
Format: Aufsatz
Sprache:English
Veröffentlicht: 2002
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Polymers
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520 |a We propose a new approach for analysis of Auger electron spectra (AES) of polymers by density functional theory (DFT) calculations with the Slater's transition-state concept. Simulated AES and X-ray photoelectron spectra (XPS) of four polymers [(CH2CH2)n (PE), (CH2CH(CH3))n (PP), (CH2CH(OCH3))n (PVME), and (CH2CH(COCH3))n (PVMK)] by DFT calculations using model dimers are in a good accordance with the experimental ones. The experimental AES of the polymers can be classified in each range of 1s-2p2p, 1s-2s2p, and 1s-2s2s transitions for C KVV and O KVV spectra, and in individual contributions of the functional groups from the theoretical analysis 
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700 1 |a Koizumi, Seiji  |e verfasserin  |4 aut 
700 1 |a Endo, Kazunaka  |e verfasserin  |4 aut 
700 1 |a Kawabe, Hiroyuki  |e verfasserin  |4 aut 
700 1 |a Chong, Delano P  |e verfasserin  |4 aut 
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