@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.}
}
