@article {471,
title = {Theoretical Auger electron spectra of polymers by density functional theory calculations using model dimers},
journal = {Journal of Computational Chemistry},
volume = {23},
number = {3},
year = {2002},
note = {ISI Document Delivery No.: 516HWTimes Cited: 2Cited Reference Count: 36},
month = {Feb},
pages = {394-401},
type = {Article},
abstract = {We propose a new approach for analysis of Auger electron spectra (AES) of polymers by density functional theory (DFT) calculations with the Slater{\textquoteright}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 ls-2p2p, 1s-2s2p, and 1s-2s2s transitions for CKVV and OKVV spectra, and in individual contributions of the functional groups from the theoretical analysis. (C) 2002 John Wiley Sons, Inc.},
keywords = {AES, APPROXIMATION, BINDING-ENERGIES, C1S SPECTRA, DFT calculations, LINE-SHAPES, MOLECULES, OLIGOMERS, polymer, RAY PHOTOELECTRON-SPECTRA, SIO2, XPS},
isbn = {0192-8651},
url = {://000173548700008},
author = {Otsuka, T. and Koizumi, S. and Endo, K. and Kawabe, H. and Chong, D. P.}
}