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Home  >  Journal list  >  Polymer Journal  >  Vol.32  No.12 (2000)  >  pp.1030-1037

Polymer Journal
<<Previous article Vol.32  No.12 (2000)   pp.1030 - 1037 Next article>>

Theoretical X-Ray Photoelectron and Emission Spectra of C-, N-, and O-Containing Polymers by Density-Functional Theory Calculations using Model Molecules

Shingo SHIMADA1), Tomonori IDA1), Kazunaka ENDO1), Masahiko SUHARA1), Ernst KURMAEV2) and Delano P. CHONG3)
1) Department of Chemistry, Faculty of Science, Kanazawa University, Kanazawa 920-1192 Japan
2) Institute of Metal Physics, Russian Academy of Sciences-Ural Division 620219 Yekaterinburg GSP-170 Russia
3) Department of Chemistry, 2036 Main Mall, University of British Columbia, Vancouver, BC, Canada V6T 1Z1


ABSTRACT:  The X-Ray photoelectron and emission spectra (XPS, XES) of C-, N-, and O-containing polymers [polyvinyl alcohol (PVA), polyethylene oxide (PEO), and dianhydride-4, 4´-oxydianiline (PMDA-ODA)] were simulated by de-Mon density-functional theory (DFT) calculations using the model molecules. The theoretical valence photoelectron and C, N, and O Kα X-Ray emission spectra showed good agreement with some experimental ones. The combined analysis of the valence XPS and C, N, and O Kα XES enables us to divide the observed valence electronic distribution into the individual contributions for pσ-, pπ- and non-bonding MOs of the polymers.


Keyword:
XES and XPS/ Polymer (PVA/ PEO/ PMDA-ODA)/ Electronic State

Published online: June 29, 2001
© Copyright, 2000 by The Society of Polymer Science, Japan

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