scholarly journals The construction of a photoabsorption spectrum using the FEFF 9 package: a detailed procedure

2021 ◽  
Vol 31 ◽  
Author(s):  
Gildardo Rivas Valles

A procedure to obtain a photoabsorption spectrum assembled from first-principles calculations made with the FEFF 9 spectroscopy package is presented. The calculation consists of obtaining the absorption cross-section of electromagnetic radiation for each electronic shell of an atom inside a solid; the total value is obtained by the sum of the contributions of all shells. A complete spectrum is shown for metallic copper as an example, covering values from ultraviolet above 10 eV (approximately) to x-rays. The spectrum is compared selectively with values from frequently used tables and with results taken from the literature. The advantages of the FEFF 9 package and its limitations are compared; as well, the preliminary nature of the presented results and the need for convergence studies are highlighted, suggesting future work.

Crystals ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 544
Author(s):  
Andrei Rogalev ◽  
Fabrice Wilhelm ◽  
Elena Ovchinnikova ◽  
Aydar Enikeev ◽  
Roman Bakonin ◽  
...  

Absorption spectra of two orthogonal linearly polarized x-rays in a single CeCoGe3 crystal were measured at the ID12 beamline of the ESRF for the energies near the K-edges of Ge, Co and near the L23 edges of Ce. The X-ray natural linear dichroism (XNLD) was revealed in the vicinity of all the absorption edges, which indicates a splitting of electronic states in a crystalline field. Mathematical modelling in comparison with experimental data allowed the isotropic and anisotropic parts of atomic absorption cross section in CeCoGe3 to be determined near all measured absorption edges. The calculations also show that the “average” anisotropy of the cross section close to the Ge K-edge revealed in the experiment is less than the partial anisotropic contributions corresponding to Ge atoms in two different Wyckoff positions.


AIP Advances ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 025120
Author(s):  
C. Stanford ◽  
M. J. Wilson ◽  
B. Cabrera ◽  
M. Diamond ◽  
N. A. Kurinsky ◽  
...  

2021 ◽  
pp. 000370282199044
Author(s):  
Wubin Weng ◽  
Shen Li ◽  
Marcus Aldén ◽  
Zhongshan Li

Ammonia (NH3) is regarded as an important nitrogen oxides (NOx) precursor and also as an effective reductant for NOx removal in energy utilization through combustion, and it has recently become an attractive non-carbon alternative fuel. To have a better understanding of thermochemical properties of NH3, accurate in situ detection of NH3 in high temperature environments is desirable. Ultraviolet (UV) absorption spectroscopy is a feasible technique. To achieve quantitative measurements, spectrally resolved UV absorption cross-sections of NH3 in hot gas environments at different temperatures from 295 K to 590 K were experimentally measured for the first time. Based on the experimental results, vibrational constants of NH3 were determined and used for the calculation of the absorption cross-section of NH3 at high temperatures above 590 K using the PGOPHER software. The investigated UV spectra covered the range of wavelengths from 190 nm to 230 nm, where spectral structures of the [Formula: see text] transition of NH3 in the umbrella bending mode, v2, were recognized. The absorption cross-section was found to decrease at higher temperatures. For example, the absorption cross-section peak of the (6, 0) vibrational band of NH3 decreases from ∼2 × 10−17 to ∼0.5 × 10−17 cm2/molecule with the increase of temperature from 295 K to 1570 K. Using the obtained absorption cross-section, in situ nonintrusive quantification of NH3 in different hot gas environments was achieved with a detection limit varying from below 10 parts per million (ppm) to around 200 ppm as temperature increased from 295 K to 1570 K. The quantitative measurement was applied to an experimental investigation of NH3 combustion process. The concentrations of NH3 and nitric oxide (NO) in the post flame zone of NH3–methane (CH4)–air premixed flames at different equivalence ratios were measured.


2006 ◽  
Vol 125 (16) ◽  
pp. 161102 ◽  
Author(s):  
Ion Cohanoschi ◽  
Kevin D. Belfield ◽  
Carlos Toro ◽  
Florencio E. Hernández

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