C 1s near edge X-ray absorption fine structure (NEXAFS) of substituted benzoic acids—A theoretical and experimental study |
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| Authors: | I. Bâ ldea,B. Schimmelpfennig,M. Plaschke,J. Rothe,J. Schirmer,A.B. Trofimov,Th. Fanghä nel |
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| Affiliation: | 1. Universität Heidelberg, Physikalisch-Chemisches Institut, Im Neuenheimer Feld 253, 69120 Heidelberg, Germany;2. Forschungszentrum Karlsruhe, Institut für Nukleare Entsorgung, Postfach 3640, 76021 Karlsruhe, Germany;3. Irkutsk State University, Laboratory of Quantum Chemistry, 664003 Irkutsk, Russian Federation;4. European Commission, Joint Research Centre, Institute for Transuranium Elements, P.O. Box 2340, 76125 Karlsruhe, Germany |
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| 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. |
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| Keywords: | Benzoic acid Humic acid NEXAFS ADC(2) (second-order algebraic-diagrammatic construction) method |
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