Analysis of the x-ray absorption spectra of linear saturated hydrocarbons using the Xα scattered-wave method

The Xα scattered-wave (Xα-SW) method was used to calculate the C K x-ray absorption (NEXAFS) spectrum of propane which previously was used as a model system for larger saturated hydrocarbons. The absorption resonances below the ionization threshold are analyzed in detail and characterized with respe...

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Bibliographic Details
Published in:The Journal of chemical physics 1998-02, Vol.108 (8), p.3313-3320
Main Authors: Väterlein, P., Fink, R., Umbach, E., Wurth, W.
Format: Article
Language:English
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Summary:The Xα scattered-wave (Xα-SW) method was used to calculate the C K x-ray absorption (NEXAFS) spectrum of propane which previously was used as a model system for larger saturated hydrocarbons. The absorption resonances below the ionization threshold are analyzed in detail and characterized with respect to their valence and/or Rydberg-character. The shape resonances above the ionization threshold were investigated by calculating the eigenchannel wave functions involved in the formation of the resonances. The applicability of the results to the spectra of long alkane chains is studied, in particular for the determination of molecular orientation from their polarization dependence.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.475729