Theoretical X-ray photoelectron and emission spectra of C-, N-, and O-containing polymers by density-functional theory calculations using model molecules

Authors
Shimada, S Ida, T Endo, K Suhara, M Kurmaev, EZ Chong, DP
Citation
S. Shimada et al., Theoretical X-ray photoelectron and emission spectra of C-, N-, and O-containing polymers by density-functional theory calculations using model molecules, POLYM J, 32(12), 2000, pp. 1030-1037
Citations number
39
Categorie Soggetti
Organic Chemistry/Polymer Science
Journal title
POLYMER JOURNAL
ISSN journal
00323896 → ACNP
Volume
32
Issue
12
Year of publication
2000
Pages
1030 - 1037
Database
ISI
SICI code
0032-3896(2000)32:12<1030:TXPAES>2.0.ZU;2-O
Abstract
The X-Ray photoelectron and emission spectra (XPS, XES) of C-, N-, and O-co ntaining polymers [polyvinyl alcohol (PVA), polyethylene oxide (PEO), and d ianhydride-4,4'-oxydianiline (PMDA-ODA)] were simulated by deMon density-fu nctional theory (DFT) calculations using the model molecules. The theoretic al valence photoelectron and C, N, and O K alpha X-Ray emission spectra sho wed good agreement with some experimental ones. The combined analysis of th e valence XPS and C, N, and O K alpha XES enables us to divide the observed valence electronic distribution into the individual contributions for p si gma-, p pi- and non-bonding MOs of the polymers.