title: Conformation dependence of electronic structures of poly(ethylene oxide).
abstract: The electronic structure of pure poly(ethylene oxide) (PEO) for four different polymeric chain conformations has been studied by Hartree-Fock (HF) and density functional theory (DFT) through the analysis of their valence band photoelectron spectroscopy (VB-PES), X-ray emission spectroscopy (XES), and resonant inelastic X-ray scattering (RIXS). It is shown that the valence band of PEO presents specific conformation dependence, which can be used as a fingerprint of the polymeric structures. The calculated spectra have been compared with experimental results for PEO powder.
authors.affiliation: Theoretical Chemistry, Royal Institute of Technology, SE-10691, Stockholm, Sweden.
authors.forename: B
authors.initials: B
authors.lastname: Brena
authors.forename: G V
authors.initials: GV
authors.lastname: Zhuang
authors.forename: A
authors.initials: A
authors.lastname: Augustsson
authors.forename: G
authors.initials: G
authors.lastname: Liu
authors.forename: J
authors.initials: J
authors.lastname: Nordgren
authors.forename: J-H
authors.initials: JH
authors.lastname: Guo
authors.forename: P N
authors.initials: PN
authors.lastname: Ross
authors.forename: Y
authors.initials: Y
authors.lastname: Luo
mesh_terms: D004563:Electrochemistry; D008956:Models, Chemical; D008968:Molecular Conformation; D011092:Polyethylene Glycols / Q000737:chemistry*
chemical_list: D011092:Polyethylene Glycols