Search results for "Fine structure"
showing 10 items of 656 documents
EXAFS study of ceria–lanthana-based TWC promoters prepared by sol–gel routes
2003
Extended X-ray absorption fine structure (EXAFS) experiments at the Ce K- and La K-edges were performed on ceria–lanthana–alumina three-way catalysts promoters prepared by sol–gel routes, in order to investigate the effect of lanthanum doping on the ceria structure. The formation of Ce1−xLaxO2−x/2 solid solution, already observed by X-ray diffraction, was confirmed by EXAFS analysis, while no experimental evidence of a Ce–Al interaction was found. In presence of cerium and aluminum, lanthanum is involved in the formation of solid solution with CeO2 and of La–Al compounds. When the La:Al molar ratio is sufficiently high, the growth of a tridimensionally ordered LaAlO3 perovskite compound is …
Mathematical Evaluation of Mössbauer Spectra
1978
As in many other spectroscopic methods, it is necessary in Mossbauer spectroscopy to determine the positions, intensities or areas of the absorption and emission lines as accurately as possible. In the case of poorly resolved or complex hyperfine spectra due to different chemical species or several lattice sites in the sample it is not possible to evaluate the Mossbauer spectra just by hand. In addition, often one is faced with the problem of taking into account cosine smearing effects (Sec. 4.2), thick absorbers associated with the calculation of the transmission integral (Sec. 3.5), magnetic or electric relaxation (Sec. 6.7), or delayed coincidence Mossbauer measurements (Sec. 3.5), which…
Analysis of Mn2+EPR spectral shapes for studies of the oxyfluoride glass ceramics
2011
We investigated the EPR superhyperfine structure of the Mn 2+ ion in the disordered BaF2 crystalline media which tends to crystallize in the oxyfluoride glass-ceramics material. Obtained EPR spectra reveal explicit shf structure due to Mn 2+ ion building into the BaF2 lattice showing its usefulness as a probe in orientationally disordered and amorphous structures. Two types with explicit shf structure of Mn 2+ ion characteristic EPR spectra were obtained in BaF2 powder samples characteristic with broad (type 1) and narrow (type 2) hyperfine structure lines. Spectra of the ZnF2-BaF2 oxyfluoride glass-ceramics samples revealed explicit fine structure lines.
XAFS studies of local atomic structure of niobium tellurides
1997
Abstract We present XAFS (K-edge) studies of the local atomic structure around the Nb and Te ions in niobium tellurides (NbTe 2 , Nb 3 Te 4 and NbTe 4 ) in comparison with ZrTe 2 . Using a multi-shell best-fit analysis procedure, we have reconstructed local environments of the Nb and Te ions and compared them with the existing structural models. We found that at the Nb K-edge the XAFS data of NbTe 4 are extremely sensitive to metal clustering and to the subsequent departure from the average crystallographic positions. Moreover, at the Te K-edge the XAFS data allowed us to distinguished the different type of TeTe bonds, for instance: the dimer (TeTe: 2.9 A) and the squares (TeTe: 3.3 A) i…
Computer simulations of electron paramagnetic resonance spectra of P2O5Li2WO4Li2O glasses
1992
Abstract P2O5Li2WO4Li2O glasses have been synthesized and studied over a wide range of compositions. The glasses were characterized mainly by thermodifferential analysis and electron paramagnetic resonance (EPR). The EPR spectra are characterized by the presence of two signals with very different intensities, associated with the Wv (major signal) and Mov (minor signal) paramagnetic centres. The signals have been satisfactorily reproduced by computer simulation, assuming anisotropy in the g values as well as the hyperfine parameters and linewidths. EPR parameters have been extracted and indicate metallic ions located in environments close to square pyramidal.
<title>Level-crossing spectroscopy of the 7, 9, and 10D states of Cs in an external electric field</title>
2007
We discuss experimental and theoretical studies of coherent excitation of magnetic sublevels in n D states of cesium that cross in an external electric field. Crossings of mF magnetic sublevels of hyperfine F levels with ΔmF = ±2 lead to resonances in the linearly polarized laser induced fluorescence, while crossings with ΔmF = ±1 lead to resonances in the circularly polarized laser induced fluorescence. These resonances can be exploited to observe alignment to orientation conversion. From the level crossing signals it is possible to measure atomic properties, such as the tensor polarizability α2 and the hyperfine constant A . Alignment to orientation conversion involves the deformation of …
Theoretical investigation of paramagnetic group 13 diazabutadiene radicals: insights into the prediction and interpretation of EPR spectroscopy param…
2006
The electronic structures and the spin density distributions of the group 13 1,4-diaza(1,3)butadiene (DAB) radicals [(R-DAB)2M]˙, [(R-DAB)MX2]˙ and {[(R-DAB)MX]2}˙˙ (M = Al, Ga, In; X = F, Cl, Br, I; R = H, Me, tBu, Ph) are studied using density functional theory at both non-relativistic and relativistic levels of theory. The calculations demonstrate that all systems share a qualitatively similar electronic structure and are primarily ligand centred π-radicals. The calculated metal, nitrogen and hydrogen hyperfine couplings are found to be independent of the identity of the R-group and the halogen atom. They are, however, dependent on the geometry and oxidation state of the metal centre. Bo…
Similarity and Specificity of Chlorophyll b Triplet State in Comparison to Chlorophyll a as Revealed by EPR/ENDOR and DFT Calculations
2019
An investigation of the photoexcited triplet state of chlorophyll (Chl) b has been carried out by means of electron nuclear double resonance, both in a frozen organic solvent and in a protein environment provided by the water-soluble chlorophyll protein of Lepidium virginicum. Density functional theory calculations have allowed the complete assignment of the observed hyperfine couplings corresponding to the methine protons and the methyl groups, leading to a complete picture of the spin density distribution of the triplet state in the tetrapyrrole macrocycle. The triplet-state properties of Chl b are found to be similar, in many respects, to those previously reported for Chl a, although som…
Circular dichroism of magnetically induced transitions for D 2 lines of alkali atoms
2018
In this letter we study magnetic circular dichroism in alkali atoms exhibiting asymmetric behaviour of magnetically induced transitions. The magnetic field induces transitions between hyperfine levels of alkali atoms and in the range of magnetic field, the intensities of these transitions experience significant enhancement. We have inferred a general rule applicable for the D 2 lines of all alkali atoms, that is the transition intensity enhancement is around four times larger for the case of than for excitation for , whereas it is several hundreds of thousand times larger in the case of than that for polarization for . This asymmetric behaviour results in circular dichroism. For experimenta…
Nickel(II), copper(II) and zinc(II) metallo-intercalators: structural details of the DNA-binding by a combined experimental and computational investi…
2014
We present a thorough characterization of the interaction of novel nickel(II) (1), copper(II) (2) and zinc(II) (3) Schiff base complexes with native calf thymus DNA (ct-DNA), in buffered aqueous solution at pH 7.5. UV-vis absorption, circular dichroism (CD) and viscometry titrations provided clear evidence of the intercalative mechanism of the three square-planar metal complexes, allowing us to determine the intrinsic DNA-binding constants (K(b)), equal to 1.3 × 10(7), 2.9 × 10(6), and 6.2 × 10(5) M(-1) for 1, 2 and 3, respectively. Preferential affinity, of one order of magnitude, toward AT compared to GC base pair sequences was detected by UV-vis absorption titrations of 1 with [poly(dG-d…