@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 {3659,
	title = {Analysis of X-ray photoelectron spectra of eight polymers by deMon density-functional calculations using the model oligomers},
	journal = {Journal of Physical Chemistry},
	volume = {100},
	number = {50},
	year = {1996},
	note = {ISI Document Delivery No.: VX875Times Cited: 29Cited Reference Count: 57},
	month = {Dec},
	pages = {19455-19460},
	type = {Article},
	abstract = {The X-ray photoelectron spectra of eight polymers [(CH2CH2)(n), (CH2CH2NH)(n), (CH2O)(n), (CH2CH2S)(n), (CH(2)CHX)(n), and (CH(2)CX(2))(n) (X = F, Cl)] were analyzed by the deMon density-functional method using the model oligomers. Calculated AIK a valence photoelectron spectra were obtained using Gaussian line shape functions of an approximate Line width (0.10I(k)), where I-k = I-k{\textquoteright} - WD, I-k{\textquoteright} is the vertical ionization potential of each MO, and WD is a shift to account for sample work function, polarization energy, and other effects. The theoretical spectra showed good agreement with the experimental spectra of the polymers between 0 and 40 eV. The core-electron binding energies (CEBEs) of C1s, N1s, O1s, F1s, S2p, and Cl2p of the model oligomers were calculated by unrestricted generalized transition-state models. The difference between the calculated and the experimental CEBEs reflects the trend in WDs of the polymers.},
	keywords = {APPROXIMATION, CORE, ELECTRON BINDING-ENERGIES, LOCAL-DENSITY, MOLECULES, POLY(METHYL METHACRYLATE), POLY(VINYL ALCOHOL), SEMIEMPIRICAL MO, theory, VALENCE ENERGY-LEVELS, XPS SPECTRA},
	isbn = {0022-3654},
	url = {<Go to ISI>://A1996VX87500039},
	author = {Endo, K. and Kaneda, Y. and Okada, H. and Chong, D. P. and Duffy, P.}
}
