Premium
Assembly and decomposition of building blocks to analyze polymer NEXAFS spectra
Author(s) -
Pettersson Lars G. M.,
Ågren Hans,
Schürmann Britta L.,
Lippitz Andreas,
Unger Wolfgang E. S.
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)63:3<749::aid-qua16>3.0.co;2-#
Subject(s) - xanes , decomposition , spectral line , polymer , chemistry , materials science , chemical physics , computational chemistry , physics , organic chemistry , quantum mechanics
The poly(ethylene‐terephthalate) and poly(bisphenol‐A‐carbonate) compounds are used to illustrate the possibilities and limitations of building‐block analysis of polymer near‐edge X‐ray absorption spectra. Experimental spectra obtained for thin polymer films are analyzed using theoretical static exchange calculations of C 1s and O 1s excitation spectra on model molecules selected as possible building blocks. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 749–765, 1997