@article {517,
	title = {Analysis of X-ray photoelectron spectra of electrochemically prepared polyaniline by DFT calculations using model molecules},
	journal = {Journal of Molecular Structure},
	volume = {608},
	number = {2-3},
	year = {2002},
	note = {ISI Document Delivery No.: 536ABTimes Cited: 1Cited Reference Count: 44},
	month = {May},
	pages = {175-182},
	type = {Article},
	abstract = {In order to clarify the electronic state of polyaniline synthesized electrochemically, we analyzed valence X-ray photoelectron spectra (XPS) and core-electron binding energies of N,N{\textquoteright}-Diphenyl-1,4-phenylenediamine and polyaniline by deMon density-functional theory calculations (DFT) using the molecule and model molecule, respectively. Polyaniline has been synthesized electrochemically from two different thin films on platinum plates in oxidation and reduction states, respectively. Valence XPS of the conductive polymers were analyzed by deMon DFT calculations using model tetramers of the four chemical structural formulae (1S, 2S, 1A, and 2A) which MacDiarmid and co-workers proposed. We can conclude that the oxidized polyanililine corresponds to the 2A type, while the reduction form approximated the 1S type. (C) 2002 Elsevier Science B.V. All rights reserved.},
	keywords = {APPROXIMATION, C1S SPECTRA, CONTAINING, deMon DFT calculations, DENSITY-FUNCTIONAL CALCULATIONS, ELECTRON BINDING-ENERGIES, electronic state, interconversion, OLIGOMERS, polyaniline, POLYMERIZATION, POLYMERS, SPECTROSCOPY, XPS},
	isbn = {0022-2860},
	url = {<Go to ISI>://000174677600008},
	author = {Takaoka, K. and Otsuka, T. and Naka, K. and Niwa, A. and Suzuki, T. and Bureau, C. and Maeda, S. and Hyodo, K. and Endo, K. and Chong, D. P.}
}
@article {4932,
	title = {Theoretical X-ray photoelectron and emission spectra of C-, N-, and O-containing polymers by density-functional theory calculations using model molecules},
	journal = {Polymer Journal},
	volume = {32},
	number = {12},
	year = {2000},
	note = {ISI Document Delivery No.: 402CYTimes Cited: 4Cited Reference Count: 39},
	pages = {1030-1037},
	type = {Article},
	abstract = {The X-Ray photoelectron and emission spectra (XPS, XES) of C-, N-, and O-containing polymers [polyvinyl alcohol (PVA), polyethylene oxide (PEO), and dianhydride-4,4{\textquoteright}-oxydianiline (PMDA-ODA)] were simulated by deMon density-functional theory (DFT) calculations using the model molecules. The theoretical valence photoelectron and C, N, and O K alpha X-Ray emission spectra showed good agreement with some experimental ones. The combined analysis of the valence XPS and C, N, 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.},
	keywords = {ALCOHOL), APPROXIMATION, C1S SPECTRA, ELECTRON BINDING-ENERGIES, electronic state, FILMS, MO METHOD, OLIGOMERS, PEO, PMDA-ODA), POLYIMIDE, polymer (PVA, SPECTROSCOPY, XES and XPS, XPS},
	isbn = {0032-3896},
	url = {<Go to ISI>://000166969500006},
	author = {Shimada, S. and Ida, T. and Endo, K. and Suhara, M. and Kurmaev, E. Z. and Chong, D. P.}
}
@article {4318,
	title = {Analysis of X-ray photoelectron spectra of silicon-based polymers by deMon density functional calculations using model molecules},
	journal = {Polymer Journal},
	volume = {30},
	number = {2},
	year = {1998},
	note = {ISI Document Delivery No.: ZD180Times Cited: 15Cited Reference Count: 40},
	pages = {142-148},
	type = {Article},
	abstract = {The X-ray photoelectron spectra (XPS) of seven silicon-based polymers[ (-Si(CH3)(2)-)(n) (PDMS), (-Si(C6H5)(CH3)-)(n) (PMPS), (-Si(n-C6H13)(2)-)(n) (PDHS), (-Si(CH3)(2)-O-)(n) (PDMSO), (-Si(C6H5)(CH3)-O)(n) (PMPSO), (-Si(CH3)(C6H5)-CH2-)(n) (PMPSM), and (-Si(C6H5)(2)-CH2-)(n) (PDPSM)] in XPS were analyzed by deMon density-functional calculations using model molecules. Calculated Al-K-infinity valence photoelectron spectra were obtained using Gaussian lineshape functions of an approximate linewidth (0.10I(k)): I-k=I-k-WD, as in previous works. The vertical ionization potential I-k was calculated by restricted diffuse ionization (rDI) model. The theoretical spectra showed good agreement with the observed spectra of the polymers between 0-40eV. The core-electron binding energies (CEBEs) of Cls, Ols and Si2p of the model molecules were calculated by unrestricted generalized-state (uGTS) models. The difference between calculated and the observed CEBEs for Cls reflected WDs of the polymers.},
	keywords = {APPROXIMATION, BEHAVIOR, DENSITY-FUNCTIONAL CALCULATION, ELECTRON BINDING-ENERGIES, electronic state, Fermi level, LOCAL-DENSITY, POLY(METHYLPHENYL)SILANE, POLYSILANE, silicon-based polymer, X-ray photoelectron spectra},
	isbn = {0032-3896},
	url = {<Go to ISI>://000072659400013},
	author = {Kuroki, S. and Endo, K. and Maeda, S. and Chong, D. P. and Duffy, P.}
}
@article {3456,
	title = {HYPERFINE CONSTANTS OF BROMINE AND IODINE MONOFLUORIDE},
	journal = {Journal of Chemical Physics},
	volume = {103},
	number = {2},
	year = {1995},
	note = {ISI Document Delivery No.: RH105Times Cited: 49Cited Reference Count: 67},
	month = {Jul},
	pages = {577-583},
	type = {Article},
	keywords = {BRF, DIODE-LASER SPECTRUM, DIPOLE-MOMENT, DISCHARGE, electronic state, F-19 SPIN ROTATION, FLUORIDE, FOURIER-TRANSFORM SPECTROMETER, GROUND, IF, QUADRUPOLE COUPLING-CONSTANTS},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1995RH10500011},
	author = {Muller, H. S. P. and Gerry, M. C. L.}
}
