@article {3313,
	title = {ANALYSIS OF VALENCE XPS OF (CH2-CHR)(N) (R=H, CH3, OH AND F), (CH2-CH2-NH)(N) AND (CH2-CH2-O)(N) POLYMERS BY THE SEMIEMPIRICAL HAM/3 MO METHOD USING THE N-MER (N=2, 3, 4, 5) MODEL},
	journal = {Journal of Physics and Chemistry of Solids},
	volume = {56},
	number = {8},
	year = {1995},
	note = {ISI Document Delivery No.: RF331Times Cited: 26Cited Reference Count: 50},
	month = {Aug},
	pages = {1131-1140},
	type = {Article},
	abstract = {The valence X-ray photoelectron spectra (XPS) of six representative polymers [CH2-CHR)(n) (R = H, CH3, OH, F), (CH2-CH2-NH)(n), and (CH2-CH2-O)(n)] were analysed by a semi empirical HAM/3 MO method using model molecules [H-(CH2-CHR)(n)-H, (R = H, CH3, OH, F), H2N-(CH2-CH2-NH)(n)-H, and HO-(CH2-CH2-O)(n)-H] with n = 2 to 5. The calculated AlK alpha photo electron spectra were obtained using Gaussian functions of an approximate linewidth (0.10I(k)); I-k = I{\textquoteright}(k) - WD, where I{\textquoteright}(k); is the vertical ionization potential (VIP) of each MO and WD is a shift to account for sample work function, polarization energy and other effects. To explain the broader linewidth for the inner valence spectra, we propose that the lifetime of the 2s hole states are shorter because the holes can be filled by 2p electrons in ultra-violet emission or radiationless transition. The theoretical spectra showed good agreement with the observed spectra of the polymers between 0-40 eV. The present results suggest that the spectra can be analysed by the calculations for model trimers.},
	keywords = {BAND, CLUSTER-EXPANSION, Electronic Structure, ELECTRONIC-STRUCTURE, ENERGY-LEVELS, ESCA, IONIZATION, photoelectron spectroscopy, POLYETHYLENE, POLYMERS, POLYOXYMETHYLENE, RAY PHOTOELECTRON-SPECTROSCOPY, SPECTRA, WAVEFUNCTION},
	isbn = {0022-3697},
	url = {<Go to ISI>://A1995RF33100017},
	author = {Endo, K. and Kaneda, Y. and Aida, M. and Chong, D. P.}
}
@article {2949,
	title = {ANALYSIS OF THE VALENCE X-RAY PHOTOELECTRON-SPECTRA OF 8 (-CH2-CHR-)(N) AND 2 (-CH2-C(CH3)R-)(N) POLYMERS BY THE SEMIEMPIRICAL HAM/3 MO METHOD USING THE TRIMER MODEL MOLECULES H-(-CH2-CHR-)(3)-H AND H-(-CH2-C(CH3)R-)(3)-H},
	journal = {Bulletin of the Chemical Society of Japan},
	volume = {67},
	number = {11},
	year = {1994},
	note = {ISI Document Delivery No.: PW118Times Cited: 13Cited Reference Count: 32},
	month = {Nov},
	pages = {2972-2979},
	type = {Article},
	abstract = {The valence X-ray photoelectron spectra of ten polymers [(-CH2-CHR-)(n) (R=C6H5, OCH3, COCH3, COOH, COOCH3, OCQCH(3), CONH2, C4H6NO (N-vinylpyrrolidone)) and (-CH2-C(CH3)R-)(n) (R=COOCH3 and CONH2)] were analyzed by a semi-empirical HAM/3 MO method using trimer model molecules [H-(-CH2-CHR-)(3)-H (R=C6H5, OCH3, COCH3, COOH, COOCH3, OCOCH3, CONH2, and C4H6NO (N-vinylpyrrolidone) and H-(-CH2-C(CH3)R-)(3)-H (R=COOCH3 and CONH2)], respectively. The calculated AlK alpha photoelectron spectra were obtained using Gaussian functions of a fixed approximate linewidth (0.10 I-k; I-k=I-k-Delta W, where I-k(,) is the vertical ionization potential of each MO and Delta W is an approximate shift to account for the work-function effects. We assumed that Delta W corresponds to the shift that we must apply before we could compare the calculated spectrum for a single model molecule with the observed spectrum for the solid. The theoretical spectra showed good agreement with the spectra of the polymers, as observed between 0-40 eV.},
	keywords = {CLUSTER-EXPANSION, CO2, ENERGY-LEVELS, HAM-3, IONIZATION SPECTRA, N2O, POLYOXYMETHYLENE, WAVEFUNCTION, XPS SPECTRA},
	isbn = {0009-2673},
	url = {<Go to ISI>://A1994PW11800012},
	author = {Aida, M. and Kaneda, Y. and Kobayashi, N. and Endo, K. and Chong, D. P.}
}
