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 |
Publication Type | Journal Article |
Year of Publication | 1994 |
Authors | Aida, M, Kaneda, Y, Kobayashi, N, Endo, K, Chong, DP |
Journal | Bulletin of the Chemical Society of Japan |
Volume | 67 |
Pagination | 2972-2979 |
Date Published | Nov |
Type of Article | Article |
ISBN Number | 0009-2673 |
Keywords | CLUSTER-EXPANSION, CO2, ENERGY-LEVELS, HAM-3, IONIZATION SPECTRA, N2O, POLYOXYMETHYLENE, WAVEFUNCTION, XPS SPECTRA |
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. |
URL | <Go to ISI>://A1994PW11800012 |
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