A comparison of fine structures in high-resolution x-ray-absorption spectra of various condensed organic molecules

2005 ◽  
Vol 123 (4) ◽  
pp. 044509 ◽  
Author(s):  
A. Schoell ◽  
Y. Zou ◽  
D. Huebner ◽  
S. G. Urquhart ◽  
Th. Schmidt ◽  
...  
Keyword(s):  
High Resolution ◽  
Absorption Spectra ◽  
Organic Molecules ◽  
X Ray ◽  
Fine Structures ◽  
X Ray Absorption

X-RAY ABSORPTION SPECTRA OF SOME SMALL POLYATOMIC MOLECULES

2002 ◽  
Vol 09 (01) ◽  
pp. 159-164 ◽  
Author(s):  
K. C. PRINCE ◽  
R. RICHTER ◽  
M. DE SIMONE ◽  
M. CORENO
Keyword(s):  
Fine Structure ◽  
Excited State ◽  
High Resolution ◽  
Formic Acid ◽  
Absorption Spectra ◽  
Organic Molecules ◽  
Polyatomic Molecules ◽  
X Ray ◽  
Vibrational Progression ◽  
X Ray Absorption

We report the Near Edge X-ray Absorption Fine Structure Spectra (NEXAFS) of a series of oxygen-containing organic molecules, namely formaldehyde, acetaldehyde, acetone, formic acid, methanol and dimethyl ether (DME), measured with high resolution at the carbon and oxygen edges. A vibrational progression has been observed at the oxygen 1s → π* resonance of formaldehyde, indicating that this state is bound with an excited state C=O stretching frequency of 136 meV. The spectra are compared with previous measurements and the applicability of the chromophore concept is tested for the functional groups present in these molecules.

Electron-Vibron Coupling in High-Resolution X-Ray Absorption Spectra of Organic Materials: NTCDA on Ag(111)

2004 ◽  
Vol 93 (14) ◽  
Author(s):  
A. Schöll ◽  
Y. Zou ◽  
L. Kilian ◽  
D. Hübner ◽  
D. Gador ◽  
...  
Keyword(s):  
High Resolution ◽  
Absorption Spectra ◽  
Organic Materials ◽  
X Ray ◽  
X Ray Absorption

Fine Structures of the X-Ray Absorption Spectra for Thin Films of Metallic Coppers

1970 ◽  
Vol 9 (11) ◽  
pp. 1372-1377
Author(s):  
Hayao Kubo ◽  
Hiroo Nakamori ◽  
Kenjiro Tsutsumi
Keyword(s):  
Thin Films ◽  
Absorption Spectra ◽  
X Ray ◽  
Fine Structures ◽  
X Ray Absorption

Origin of fine structures on the dissociative 1s→σ∗ resonance in X-ray absorption spectra of O2

2009 ◽  
Vol 476 (4-6) ◽  
pp. 147-150 ◽  
Author(s):  
Yasen Velkov ◽  
Victor Kimberg ◽  
Nobuhiro Kosugi ◽  
Paweł Sałek ◽  
Faris Gel’mukhanov
Keyword(s):  
Absorption Spectra ◽  
X Ray ◽  
Fine Structures ◽  
X Ray Absorption

X-RAY ABSORPTION EVIDENCE FOR THE BACK-DONATION IN IRON CYANIDE COMPLEXES

2002 ◽  
Vol 09 (01) ◽  
pp. 359-364 ◽  
Author(s):  
A. S. VINOGRADOV ◽  
A. B. PREOBRAJENSKI ◽  
S. A. KRASNIKOV ◽  
T. CHASSÉ ◽  
R. SZARGAN ◽  
...  
Keyword(s):  
Charge Transfer ◽  
High Resolution ◽  
Absorption Spectra ◽  
Spectral Characteristics ◽  
X Ray ◽  
Iron Cyanide ◽  
Cyanide Complexes ◽  
Cyanide Ligands ◽  
X Ray Absorption ◽  
Back Donation

High-resolution, uniformly calibrated Fe 2p 3/2 absorption spectra of various Fe(II) and Fe(III) compounds with the metal atom octahedrally coordinated to atomic and molecular ligands are analyzed expecting changes in the absorption spectra due to differences in the formal valence state and in the character of the chemical bond. Particular attention is given to revealing spectral characteristics of the 3d π–2π(π*) charge transfer (π-back-donation effect) between the iron atom and cyanide ligands.

scholarly journals X-ray absorption spectra of excited triplet states of organic molecules

2017 ◽  
Vol 875 ◽  
pp. 032006
Author(s):  
Atsunari Hraya ◽  
Haruka Inui ◽  
Sho Yamahira ◽  
Osamu Takahash
Keyword(s):  
Absorption Spectra ◽  
Organic Molecules ◽  
Triplet States ◽  
Excited Triplet ◽  
X Ray ◽  
X Ray Absorption ◽  
Excited Triplet States

scholarly journals XABOOM: An X-Ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s → π ∗ Transitions

2021 ◽  
Author(s):  
Thomas Fransson ◽  
Iulia Emilia Brumboiu ◽  
Marta L. Vidal ◽  
Patrick Norman ◽  
Sonia Coriani ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
Spectroscopic Data ◽  
Organic Molecules ◽  
Molecular Structures ◽  
X Ray ◽  
Benchmark Study ◽  
X Ray Absorption

Presenting a benchmark study on calculating X-ray absorption spectra, named XABOOM (X-ray absorption<br>benchmark of organic molecules), comparing the performance for considering 1s → π ∗ transitions using ADC, CC, TDDFT, and TP-DFT. Molecular structures and spectroscopic data is provided.<br>

Vibronic fine structure in high-resolution x-ray absorption spectra from ion-bombarded boron nitride nanotubes

2013 ◽  
Vol 31 (3) ◽  
pp. 031405 ◽  
Author(s):  
Mladen Petravic ◽  
Robert Peter ◽  
Marijana Varasanec ◽  
Lu Hua Li ◽  
Ying Chen ◽  
...  
Keyword(s):  
Fine Structure ◽  
High Resolution ◽  
Boron Nitride ◽  
Absorption Spectra ◽  
Boron Nitride Nanotubes ◽  
X Ray ◽  
X Ray Absorption

scholarly journals Theoretical Modelling of High-Resolution X-Ray Absorption Spectra at Uranium M4 Edge

MRS Advances ◽  
2018 ◽  
Vol 3 (53) ◽  
pp. 3143-3148 ◽  
Author(s):  
Jindřich Kolorenč ◽  
Kristina O. Kvashnina
Keyword(s):  
High Resolution ◽  
Absorption Spectra ◽  
Density Functional ◽  
Theoretical Modelling ◽  
Functional Theory ◽  
X Ray ◽  
Impurity Model ◽  
The Density Functional Theory ◽  
Anderson Impurity Model ◽  
X Ray Absorption

ABSTRACTWe investigate the origin of satellite features that appear in the high-resolution x-ray absorption spectra measured at the uranium M4 edge in compounds where the uranium atoms are in the U6+ oxidation state. We employ a material-specific Anderson impurity model derived from the electronic structure obtained by the density-functional theory.

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