@article {5059,
	title = {Theoretical X-ray photoelectron and emission spectra of Si- and S-containing polymers by density-functional theory calculations using model molecules},
	journal = {Journal of Molecular Structure},
	volume = {561},
	number = {1-3},
	year = {2001},
	note = {ISI Document Delivery No.: 420KQTimes Cited: 5Cited Reference Count: 29},
	month = {Apr},
	pages = {17-28},
	type = {Article},
	abstract = {The X-ray photoelectron and emission spectra (XPS and XES) of Si- and S-containing polymers [(-Si{-CH2-}(3))(n) (PCS), (-Si(CH3)(OH)-O-)(n) (PMHSO), (-Si(C6H5)(OH)-O-)(n) (PTES), (-Si(C6H5)(OH)-O-Si(CH3)(OH)-O-)(n) (PPMHSO), (-C6H4-O-C6H4-SO2-)(n) (PES)] were simulated by the deMon density-functional theory (DFT) calculations using the model molecules. The theoretical valence photoelectron and C K alpha X-ray emission spectra showed good accordance with some experimental ones. The combined analysis of the valence XPS and C and O K alpha XES enables us to divide the observed valence electronic distribution into the individual contributions for p sigma-, p pi- and non-bonding MOs of the polymers. (C) 2001 Elsevier Science B.V. All rights reserved.},
	keywords = {APPROXIMATION, C1S SPECTRA, CK alpha XES, DFT calculations, ELECTRONIC STATES, ENERGY, FILMS, FLUORESCENCE, OLIGOMERS, POLYMERS, SPECTROSCOPY, XPS},
	isbn = {0022-2860},
	url = {<Go to ISI>://000168004500002},
	author = {Endo, K. and Shimada, S. and Ida, T. and Suhara, M. and Kurmaev, E. Z. and Moewes, A. and Chong, D. P.}
}
