Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5397170 | Journal of Electron Spectroscopy and Related Phenomena | 2007 | 10 Pages |
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-Ï* 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.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
I. Bâldea, B. Schimmelpfennig, M. Plaschke, J. Rothe, J. Schirmer, A.B. Trofimov, Th. Fanghänel,