@article {469,
	title = {Theoretical Auger electron and X-ray emission spectra of CO and H2O by density functional theory calculations},
	journal = {Chemical Physics Letters},
	volume = {352},
	number = {5-6},
	year = {2002},
	note = {ISI Document Delivery No.: 521CHTimes Cited: 3Cited Reference Count: 33},
	month = {Feb},
	pages = {511-520},
	type = {Article},
	abstract = {We propose a new method for analysis of X-ray emission and Auger electron spectra (XES and AES) of molecules involving the valence spectra using density functional theory (DFT) calculations. To obtain the more accurate transition energies and the relative intensities, we use the total-energy difference procedure (DeltaE-KS) for all transition energies, and transform the coefficients in the LCGTO-MO scheme in the DFT to those for the linear combination of the LCGTO-AO scheme. The method is applied to the analysis of valence spectra, XES and AES for CO and H2O molecules. The simulated spectra are in a good agreement with the experimental results. (C) 20021 Published by Elsevier Science B.V.},
	keywords = {ACCURATE, APPROXIMATION, BINDING-ENERGIES, MODEL, PHOTOELECTRON-SPECTRA, POLYMERS},
	isbn = {0009-2614},
	url = {<Go to ISI>://000173820900032},
	author = {Otsuka, T. and Chong, D. P. and Maki, J. and Kawabe, H. and Endo, K.}
}
@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 = {<Go to ISI>://000173548700008},
	author = {Otsuka, T. and Koizumi, S. and Endo, K. and Kawabe, H. and Chong, D. P.}
}
