ANALYSIS OF VALENCE XPS OF (CH2-CHR)(N) (R=H, CH3, OH AND F), (CH2-CH2-NH)(N) AND (CH2-CH2-O)(N) POLYMERS BY THE SEMIEMPIRICAL HAM 3 MO METHOD USING THE N-MER (N=2, 3, 4, 5) MODEL/
K. Endo et al., ANALYSIS OF VALENCE XPS OF (CH2-CHR)(N) (R=H, CH3, OH AND F), (CH2-CH2-NH)(N) AND (CH2-CH2-O)(N) POLYMERS BY THE SEMIEMPIRICAL HAM 3 MO METHOD USING THE N-MER (N=2, 3, 4, 5) MODEL/, Journal of physics and chemistry of solids, 56(8), 1995, pp. 1131-1140
The valence X-ray photoelectron spectra (XPS) of six representative po
lymers [CH2-CHR)(n) (R = H, CH3, OH, F), (CH2-CH2-NH)(n), and (CH2-CH2
-O)(n)] were analysed by a semi empirical HAM/3 MO method using model
molecules [H-(CH2-CHR)(n)-H, (R = H, CH3, OH, F), H2N-(CH2-CH2-NH)(n)-
H, and HO-(CH2-CH2-O)(n)-H] with n = 2 to 5. The calculated AlK alpha
photo electron spectra were obtained using Gaussian functions of an ap
proximate linewidth (0.10I(k)); I-k = I'(k) - WD, where I'(k); is the
vertical ionization potential (VIP) of each MO and WD is a shift to ac
count for sample work function, polarization energy and other effects.
To explain the broader linewidth for the inner valence spectra, we pr
opose that the lifetime of the 2s hole states are shorter because the
holes can be filled by 2p electrons in ultra-violet emission or radiat
ionless transition. The theoretical spectra showed good agreement with
the observed spectra of the polymers between 0-40 eV. The present res
ults suggest that the spectra can be analysed by the calculations for
model trimers.