Spectra Analysis of the XPS Core and Valence Energy Levels of Polyvinyl Alcohol by an ab initio MO Method Using the 1,3,5-Hexanetriol Molecule

Abstract

The X-ray photoelectron spectra of polyvinyl alcohol (PVA) were analyzed by an ab initio MO method using the 1,3,5-hexanetriol (HTO) molecule. The theoretical spectral patterns derived from the Gelius–Siegbahn model showed good agreement with the spectra observed between 0—30 eV. The present results suggest several new assignments for the XPS spectra. The core-level C1s peaks at 285.0 and 286.5 eV correspond to the C1s electron levels arising from the CH2 and CH(OH) groups, respectively.

Analysis of X-ray Photoelectron Spectra of Eight Polymers by deMon Density-Functional Calculations Using the Model Oligomers

“…Recently, Delhalle et al 24 found evidence of a folded structure at the surface of polyethylene lamellae in the XPS valence band. In our previous papers, [16][17][18]20 we used syndiotactic model molecules for analysis of XPS of polymers, because we found that the tacticity had little effect on the calculated energy structure, in contradiction to the results of other workers. 23,24 In previous studies, [19][20][21][22] we showed that earlier workers used Koopmans' theorem and the δ-SCF method to analyze the photoelectron spectra of polymers.…”

“…found evidence of a folded structure at the surface of polyethylene lamellae in the XPS valence band. In our previous papers, − , we used syndiotactic model molecules for analysis of XPS of polymers, because we found that the tacticity had little effect on the calculated energy structure, in contradiction to the results of other workers. , …”

“…X-ray photoelectron spectroscopy − has become a powerful tool for providing precise information concerning the core-level binding energies and the valence electronic structure of polymers. The theoretical studies − on X-ray photoelectron spectra (XPS) and ultraviolet photoelectron spectra of polymers showed that information on the polymer electronic structure can be obtained through MO calculations for simple model oligomers or using a crystal model of one-dimensional periodicity.…”