@article {4894,
	title = {Theoretical X-ray photoelectron spectra of polymers by deMon DFT calculations using the model dimers},
	journal = {Journal of Molecular Structure},
	volume = {522},
	year = {2000},
	note = {ISI Document Delivery No.: 305GFTimes Cited: 12Cited Reference Count: 60},
	month = {Apr},
	pages = {47-60},
	type = {Article},
	abstract = {Core-electron spectra of 15 polymers [(CH2CH2)(n) (PE), (CH2CH(CH3))(n) (PP), (CH2CH2NH)(n) (PEI), (CH2CH2O)(n) (PEG), (CH2CH(OCH3))(n) (PVME), (CH2CHF)(n) (PVF), (CH2CF2)(n) (PVDF), (CF2CF2)(n) (PTFE), (CH2CH(CN))(n) (PAN), (CH2C(CH3)(CN))(n) (PMAN), (CH2CH2S)(n) (PETHS), (CH2CHCl)(n) (PVC), (CH2CCl2)(n) (PVDC), (Si(CH3)(2))(n) (PDMS), (Si(CH3)(2)O)(n) (PDMSO)], and valence photoelectron spectra (XPS) of the six polymers (PP, PEI, PAN, PMAN, PVME, PTFE) were obtained by deMon density-functional theory (DFT) calculations using the model dimers. The core-electron spectra were simulated with the Gaussian lineshape functions with fixed linewidths of 0.5, and 1.0 eV for each C1sd, and (N1s, O1s, F1s) MO value, respectively, and calculated Al-K alpha Valence photoelectron spectra were obtained using Gaussian lineshape functions of an approximate linewidth (0.08I(k)): I-k(I-FL) = I-k{\textquoteright} - WD, as indicated in previous works. The vertical ionization potential I-k{\textquoteright} and each core-electron binding energy (CEBE) were calculated by restricted generalized diffuse ionization (rGDI) and unrestricted generalized transition-state (uGTS) models, respectively. The theoretical core-electron spectra showed better agreement with the experimental ones of the polymers than those due to Koopmans{\textquoteright} theorem. The difference between the calculated and the experimental CEBEs reflected the reasonable WDs of the polymers. (C) 2000 Elsevier Science B.V. All rights reserved.},
	keywords = {C1S SPECTRA, core-electron spectra, deMon DFT calculations, DENSITY-FUNCTIONAL CALCULATION, ELECTRON-BINDING-ENERGIES, LOCAL-DENSITY, MOLECULES, POLY(METHYL METHACRYLATE), POLY(VINYL ALCOHOL), POLYMERS, SEMIEMPIRICAL MO THEORY, VALENCE-BAND, XPS CORE},
	isbn = {0022-2860},
	url = {<Go to ISI>://000086530500004},
	author = {Otsuka, T. and Endo, K. and Suhara, M. and Chong, D. P.}
}
@article {3631,
	title = {Density functional calculation of core-electron binding energies of glycine conformers},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {74},
	number = {6},
	year = {1996},
	note = {ISI Document Delivery No.: VA966Times Cited: 19Cited Reference Count: 23},
	month = {Jun},
	pages = {1005-1007},
	type = {Article},
	abstract = {Our recent procedure of computing accurate core-electron binding energies (CEBEs) with density-functional theory is applied to glycine conformers in this work. The procedure uses the unrestricted generalized transition-state model and a combined functional of Becke{\textquoteright}s 1988 exchange with Perdew{\textquoteright}s 1986 correlation. When a large basis set such as Dunning{\textquoteright}s correlation-consistent polarized valence quadruple zeta set is used, the average absolute deviation from experiment for the CEBEs of the most stable conformer of glycine is only 0.2 eV, compared with 18 eV for Koopmans{\textquoteright} theorem.},
	keywords = {APPROXIMATION, BASIS-SETS, core-electron binding energies, DENSITY-FUNCTIONAL THEORY, GAS, GLYCINE, HAM-3, SEMIEMPIRICAL MO THEORY},
	isbn = {0008-4042},
	url = {<Go to ISI>://A1996VA96600029},
	author = {Chong, D. P.}
}
