scholarly journals Chemical bonding in Tl cuprates studied by x-ray photoemission

1999 ◽  
Vol 60 (6) ◽  
pp. 4309-4319 ◽  
Author(s):  
R. P. Vasquez ◽  
M. P. Siegal ◽  
D. L. Overmyer ◽  
Z. F. Ren ◽  
J. Y. Lao ◽  
...  
Keyword(s):  
Chemical Bonding ◽  
X Ray ◽  
Tl Cuprates

Quaternary Equiatomic Compounds LnZnSbO (Ln = La - Nd, Sm) with ZrCuSiAs-Type Structure

1997 ◽  
Vol 52 (12) ◽  
pp. 1467-1470 ◽  
Author(s):  
Petra Wollesen ◽  
Joachim W. Kaiser ◽  
Wolfgang Jeitschko
Keyword(s):  
Zinc Oxide ◽  
Single Crystal ◽  
Chemical Bonding ◽  
Type Structure ◽  
Variable Parameters ◽  
X Ray ◽  
Structure Factors ◽  
Cold Pressed

Abstract The five compounds LnZnSbO (Ln = La - Nd, Sm) were prepared by annealing cold-pressed pellets of the lanthanoids, zinc oxide, and antimony, or by reacting these components in a NaCl/KCl flux. They crystallize with the tetragonal ZrCuSiAs type structure, which was refined from single-crystal X-ray data of CeZnSbO : P 4/nmm, a = 419.76(4), c = 947.4(1) pm, Z = 2, R = 0.022 for 165 structure factors and 12 variable parameters. Chemical bonding in this and the formally isotypic compound CeZn1-xSb2 is briefly discussed.

scholarly journals Topology of the Electron Density and of Its Laplacian from Periodic LCAO Calculations on f-Electron Materials: The Case of Cesium Uranyl Chloride

Molecules ◽  
2021 ◽  
Vol 26 (14) ◽  
pp. 4227
Author(s):  
Alessandro Cossard ◽  
Silvia Casassa ◽  
Carlo Gatti ◽  
Jacques K. Desmarais ◽  
Alessandro Erba
Keyword(s):  
Electron Density ◽  
Chemical Bonding ◽  
Topological Analysis ◽  
Theoretical Description ◽  
Basis Functions ◽  
Quantum Mechanical ◽  
X Ray Diffraction ◽  
X Ray ◽  
Atomic Orbitals ◽  
Uranyl Chloride

The chemistry of f-electrons in lanthanide and actinide materials is yet to be fully rationalized. Quantum-mechanical simulations can provide useful complementary insight to that obtained from experiments. The quantum theory of atoms in molecules and crystals (QTAIMAC), through thorough topological analysis of the electron density (often complemented by that of its Laplacian) constitutes a general and robust theoretical framework to analyze chemical bonding features from a computed wave function. Here, we present the extension of the Topond module (previously limited to work in terms of s-, p- and d-type basis functions only) of the Crystal program to f- and g-type basis functions within the linear combination of atomic orbitals (LCAO) approach. This allows for an effective QTAIMAC analysis of chemical bonding of lanthanide and actinide materials. The new implemented algorithms are applied to the analysis of the spatial distribution of the electron density and its Laplacian of the cesium uranyl chloride, Cs2UO2Cl4, crystal. Discrepancies between the present theoretical description of chemical bonding and that obtained from a previously reconstructed electron density by experimental X-ray diffraction are illustrated and discussed.

Chemical Bonding Studies of Solutions by High Resolution X-Ray Fluorescence Spectroscopy

1991 ◽  
pp. 123-130
Author(s):  
Tom Scimeca ◽  
Sei Fukushima ◽  
Kazuo Miyamura ◽  
Yohichi Gohshi
Keyword(s):  
High Resolution ◽  
Fluorescence Spectroscopy ◽  
Chemical Bonding ◽  
X Ray

scholarly journals Chemical Bonding and the Sulfur K X-Ray Spectrum

1965 ◽  
Vol 9 ◽  
pp. 354-364 ◽  
Author(s):  
D. W. Wilbur ◽  
J. W. Gofman
Keyword(s):  
Electronic Structure ◽  
Single Crystal ◽  
Organic Compounds ◽  
Sulfur Atom ◽  
Chemical Bonding ◽  
Proportional Counter ◽  
Pulse Height ◽  
X Ray ◽  
Pulse Height Analysis ◽  
Chemical States

AbstractAn investigation has been made of the relative Kβ intensities in different chemical states of the sulfur atom using the Kα lines, with appropriate corrections, to provide the intensity standards. Both inorganic and organic compounds were included in the study. The data for each compound appear to be reliable to about ± 0.5%, while the whole series of compounds shows a variation greater than 20% in the corrected Kβ/Kα ratios. Energies were also measured, particularly the Kα energies, and their shifts were studied relative to the Kβ, intensity shifts. The work was done with a plane, single-crystal, helium-path spectrometer with proportional counter and pulse-height analysis for detection. The results are indicative of the usefulness of the method both in clarifying an uncertain chemical state and in studying the electronic structure of the bonded atom.

scholarly journals Chemical Bonding in Aqueous Ferrocyanide: Experimental and Theoretical X-ray Spectroscopic Study

2014 ◽  
Vol 118 (6) ◽  
pp. 1555-1563 ◽  
Author(s):  
Nicholas Engel ◽  
Sergey I. Bokarev ◽  
Edlira Suljoti ◽  
Raul Garcia-Diez ◽  
Kathrin M. Lange ◽  
...  
Keyword(s):  
Spectroscopic Study ◽  
Chemical Bonding ◽  
X Ray
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