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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

TitleANALYSIS 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 TypeJournal Article
Year of Publication1994
AuthorsAida, M, Kaneda, Y, Kobayashi, N, Endo, K, Chong, DP
JournalBulletin of the Chemical Society of Japan
Volume67
Pagination2972-2979
Date PublishedNov
Type of ArticleArticle
ISBN Number0009-2673
KeywordsCLUSTER-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