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/
M. Aida et al., 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/, Bulletin of the Chemical Society of Japan, 67(11), 1994, pp. 2972-2979
The valence X-ray photoelectron spectra of ten polymers [(-CH2-CHR-)(n
) (R=C6H5, OCH3, COCH3, COOH, COOCH3, OCQCH(3), CONH2, C4H6NO (N-vinyl
pyrrolidone)) and (-CH2-C(CH3)R-)(n) (R=COOCH3 and CONH2)] were analyz
ed 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, a
nd C4H6NO (N-vinylpyrrolidone) and H-(-CH2-C(CH3)R-)(3)-H (R=COOCH3 an
d CONH2)], respectively. The calculated AlK alpha photoelectron spectr
a were obtained using Gaussian functions of a fixed approximate linewi
dth (0.10 I-k; I-k=I-k-Delta W, where I-k(,) is the vertical ionizatio
n 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 sp
ectrum 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.