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Home  >  Journal list  >  Polymer Journal  >  Vol.27  No.3 (1995)  >  pp.300-309

Polymer Journal
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Simulation of XPS of Poly(vinyl alcohol), Poly(acrylic acid), Poly(vinyl acetate), and Poly(methyl methacrylate) Polymers by an Ab Initio MO Method Using the Model Molecules

Chiaki Inoue1), Yasuo Kaneda1), Masayuki Aida1) and Kazunaka Endo1)
1) Tsukuba Research Laboratory, Mitsubishi Paper Mills, Ltd.

ABSTRACT:  The X-ray photoelectron spectra (XPS) of polymers [(CH2–CHR)n (R = OH, COOH, and OCOCH3) and (CH2–C(CH3)COOCH3)n] were simulated by an ab initio MO method using model molecules of [H–(CH2–CHR)3–H (R = OH, COOH, and OCOCH3) and H–(CH2–C(CH3)COOCH3)2–H], respectively. The calculated Al-Kα photoelectron spectra were obtained using Gaussian functions of a fixed linewidth of 2.1 and 1.3 eV for core O1s and C1s energy levels, respectively, and given using Gaussian functions of a fixed approximate linewidth (0.15Ek) for valence energy levels. Ek=Ek−(EDKT+WD), where Ek is the eigenvalue of each MO and (EDKT+WD) is an approximate shift in the energy scale to account for sum of the difference due to the Koopmans’ theorem and work function and other energy effects. We assumed that the sum corresponds to the shift we must apply before we can compare the calculated spectrum for the single model molecule with the observed spectrum for the solid. The theoretical spectra without considering the contraction factor in the energy scale showed fairly good agreement with the spectra of polymers as observed, although the shift values were used as 10, 26.5, and 21.5 eV for valence, core O1s and C1s core energy levels of the four polymers, respectively.

XPS/ Ab initio MO/ Spectral Simulation/ Orbital Nature/ Polymer/ Poly(vinyl alcohol)/ Poly(acrylic acid)/ Poly(vinyl acetate)/ Poly(methyl methacrylate)

Published online: April 02, 2005
© Copyright, 2005 by The Society of Polymer Science, Japan



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