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- W2079509761 abstract "Ab initio calculations are performed to explain the discrete transitions in experimental C 1s-NEXAFS (near edge X-ray absorption fine structure) spectra of various benzoic acid derivates. Transition energies and oscillator strengths of the contributing C 1s–π* excitations are computed using the ADC(2) (second-order algebraic-diagrammatic construction) method. This method is demonstrated to be well suited for the finite electronic systems represented by these simple organic acids. There is good agreement between experiment and theory reproducing all the relevant spectral features. Some transitions can only be assigned based on a theoretical foundation. Remaining discrepancies between experimental and computed spectra are discussed." @default.
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- W2079509761 date "2007-02-01" @default.
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- W2079509761 title "C 1s near edge X-ray absorption fine structure (NEXAFS) of substituted benzoic acids—A theoretical and experimental study" @default.
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- W2079509761 doi "https://doi.org/10.1016/j.elspec.2006.12.024" @default.
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