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Theoretical auger electron spectra of polymers by density functional theory calculations using model dimers
Author(s) -
Otsuka Takao,
Koizumi Seiji,
Endo Kazunaka,
Kawabe Hiroyuki,
Chong Delano P.
Publication year - 2002
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.10008
Subject(s) - density functional theory , x ray photoelectron spectroscopy , auger electron spectroscopy , auger , spectral line , chemistry , polymer , computational chemistry , atomic physics , physics , nuclear magnetic resonance , quantum mechanics , organic chemistry
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 [(CH 2 CH 2 ) n (PE), (CH 2 CH(CH 3 )) n (PP), (CH 2 CH(OCH 3 )) n (PVME), and (CH 2 CH(COCH 3 )) 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. © 2002 Wiley Periodicals, Inc. J Comput Chem 23: 394–401, 2002