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Spectra of the polystyrene (PS), polypropylene (PP), and poly(methyl methacrylate) (PMMA) polymers in time-of-flight secondary ion mass spectrometry (TOF SIMS) and valence X-ray photoelectron spectroscopy were analyzed by the MO calculations using the model oligomers. For TOF SIMS, we tried to predict where the scission of polymers can occur on sputtering, due to bond-orders of the model 5- or 3-mers by a semiempirical MO calculations. We also determined the probable structural formulas of the secondary positive-ion fragments in the range of 0–100 amu by ab initio MO calculations using HONDO7 program. The valence X-ray photoelectron spectra (XPS) of the polymers were simulated by a semiempirical HAM/3 MO method using the trimer model molecules. The theoretical spectra showed good agreement with the observed spectra of polymers between 0–40 eV.

polymer journal

Spectral Analysis of Polystyrene, Polypropylene, and Poly(methyl methacrylate) Polymers in TOF SIMS and XPS by MO Calculations Using the Model Oligomers