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Title: C 1s Near Edge X-ray Absorption Fine Structure (NEXAFS) of substituted benzoic acids: a theoretical and experimental study

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-{pi}* 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.

Authors:
; ; ; ; ; ;
Publication Date:
Research Org.:
BROOKHAVEN NATIONAL LABORATORY (BNL), NATIONAL SYNCHROTRON LIGHT SOURCE (NSLS)
Sponsoring Org.:
Doe - Office Of Science
OSTI Identifier:
930284
Report Number(s):
BNL-80988-2008-JA
Journal ID: ISSN 0368-2048; JESRAW; TRN: US200822%%1243
DOE Contract Number:  
DE-AC02-98CH10886
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Electron Spectroscopy and Related Phenomena; Journal Volume: 154
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ABSORPTION SPECTROSCOPY; X-RAY SPECTROSCOPY; ALKYL BENZENESULFONATES; BENZOIC ACID; OSCILLATOR STRENGTHS; CALCULATION METHODS; ENERGY-LEVEL TRANSITIONS

Citation Formats

Baldea,I., Schimmelpfennig, B., Plaschke, M., Rothe, J., Schirmer, J., Trofimov, A., and Fanghaenel, T. C 1s Near Edge X-ray Absorption Fine Structure (NEXAFS) of substituted benzoic acids: a theoretical and experimental study. United States: N. p., 2007. Web. doi:10.1016/j.elspec.2006.12.024.
Baldea,I., Schimmelpfennig, B., Plaschke, M., Rothe, J., Schirmer, J., Trofimov, A., & Fanghaenel, T. C 1s Near Edge X-ray Absorption Fine Structure (NEXAFS) of substituted benzoic acids: a theoretical and experimental study. United States. doi:10.1016/j.elspec.2006.12.024.
Baldea,I., Schimmelpfennig, B., Plaschke, M., Rothe, J., Schirmer, J., Trofimov, A., and Fanghaenel, T. Mon . "C 1s Near Edge X-ray Absorption Fine Structure (NEXAFS) of substituted benzoic acids: a theoretical and experimental study". United States. doi:10.1016/j.elspec.2006.12.024.
@article{osti_930284,
title = {C 1s Near Edge X-ray Absorption Fine Structure (NEXAFS) of substituted benzoic acids: a theoretical and experimental study},
author = {Baldea,I. and Schimmelpfennig, B. and Plaschke, M. and Rothe, J. and Schirmer, J. and Trofimov, A. and Fanghaenel, T.},
abstractNote = {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-{pi}* 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.},
doi = {10.1016/j.elspec.2006.12.024},
journal = {Journal of Electron Spectroscopy and Related Phenomena},
number = ,
volume = 154,
place = {United States},
year = {Mon Jan 01 00:00:00 EST 2007},
month = {Mon Jan 01 00:00:00 EST 2007}
}