C 1s near edge X-ray absorption fine structure (NEXAFS) of substituted benzoic acids -: A theoretical and experimental study

被引：28

作者：

Baldea, I.

Schimmelpfennig, B.

Plaschke, M.

Rothe, J.

Schirmer, J.

Trofimov, A. B.

Fanghanel, Th.

机构：

[1] Forschungszentrum Karlsruhe, Inst Nukl Entsorgung, D-76021 Karlsruhe, Germany

[2] Univ Heidelberg, Inst Chem Phys, D-69120 Heidelberg, Germany

[3] Irkutsk State Univ, Lab Quantum Chem, Irkutsk 664003, Russia

[4] Commiss European Communities, Joint Res Ctr, Inst Transuranium Elements, D-76125 Karlsruhe, Germany

来源：

JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA | 2007年 / 154卷 / 03期

基金：

美国国家科学基金会;

关键词：

benzoic acid; humic acid; NEXAFS; ADC(2) (second-order algebraic-diagrammatic construction) method;

D O I：

10.1016/j.elspec.2006.12.024

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

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. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：109 / 118

页数：10

共 42 条

[1] DIRECT, ATOMIC ORBITAL, STATIC EXCHANGE CALCULATIONS OF PHOTOABSORPTION SPECTRA OF LARGE MOLECULES AND CLUSTERS [J].