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Found in: osebi
Keywords: barij, atomski absorpcijski presek, absorpcijski robovi L, EXAFS
Published: 15.10.2013; Views: 6000; Downloads: 205
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Abstract: In the extensive field of X-ray diagnostic techniques, nowadays mostly implemented on synchrotron X-ray sources, the X-ray absorption methods offer a relatively simple tool for structural analysis of materials. The advantage of the methods is the sensitivity to chemical species and the insensitivity to the long-range order. An overview of various detection techniques is given together with the discussion of accuracy of the method with regard to the spatial resolution and the possible contamination by intra-atomic contributions, the multielectron photoexcitations.
Found in: osebi
Keywords: X-žarki, absorpcija, EXAFS, XANES
Published: 10.07.2015; Views: 4047; Downloads: 23
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Abstract: Atomic effects in EXAFS structural analysis of redox Isup-/Isup-sub3 solid state electrolites
Found in: osebi
Published: 17.05.2016; Views: 3486; Downloads: 17
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Abstract: Photoabsorption spectra of gaseous hydrides of 3p elements (PH3, H2S, HCl) are measured in the energy region of photoexcitations pertaining to K edge. The analysis of the edge profile is extended to hydrides of 4p series (GeH4, AsH3, H2Se, HBr) from an earlier experiment, and to published spectra of 2p hydrides (CH4, NH3, H2O, HF) and noble gases Ar, Kr and Ne and SiH4. The edge profiles are modelled with a linear combination of lorentzian components, describing excitations to individual bound states and to continuum. Transition energies and probabilities are also calculated in the non-relativistic molecular model of the ORCA code, in good agreement with the experiment. Edge profiles in the heavier homologues are closely similar, the symmetry of the molecule governs the transitions to the lowest unoccupied orbitals. In 2p series the effect of the strong nuclear potential prevails. Transitions to higher, atomic-like levels remain very much the same as in free atoms.
Found in: osebi
Keywords: X-ray absorption spectra, gaseous hydrides, 3p K-edge spectra, DFT
Published: 23.08.2017; Views: 2965; Downloads: 0
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Abstract: X-ray absorption spectra in the energy region of absorption edges reveal fine details of the mechanism of inner-shell photoexcitation: in particular in spectra of free atoms or simple molecules, the simplest being gaseous hydrides [1-2]. In a collection of data from consecutive and homologous elements, analyzed by a common procedure, the reaction channels can be identified with better precision and reliability than in analysis of individual spectra. Absorption spectra of the hydrides of 3p elements (PH3, H2S in HCl) were measured at the XAFS beamline of the Elettra synchrotron in Trieste: a new type of adjustable absorption cell for measurement of noxious gases at room temperature and at low photon energies was developed for the purpose. For the analysis, data from an earlier experiment on 4p hydrides (GeH4, AsH3, H2Se, HBr), and published data of 2p hydrides (CH4, NH3, H2O, HF) [3-4] as well as SiH4 and the noble gases concluding the isoelectronic series (Ne, Ar, Kr) were adopted. The spectra are compared to respective calculated spectra, obtained by atomic HF86, GRASP codes and molecular DFT (Density functional theory) ORCA code [5]. Our analysis of the pre-edge structures showed that the energies and probabilities of singleelectron transitions into the lowermost orbitals with the molecular character were strongly affected by the symmetry of the molecule, essentially in the same way in 3p and 4p homologues, but not in 2p homologues with a stronger influence of the core charge. In transitions to higher orbitals with prevailing atomic character the influence of the molecular field is negligible. The fine structure immediately above the K edge stems from the coexcitation of valence electrons. These coexcitations can be explained as a two-step process: the inner-shell photoeffect followed by the shake-up of a valence electron predominantly to a free atomic orbital. The process is markedly different from coexcitations of more tightly bound electrons [3]. The results of relative shake-up probabilities can be compared to results of emission spectroscopies, the probabilities of double excitation to bound states show a correlation with the dissociation probability of the molecule.
Found in: osebi
Keywords: večelektronske vzbuditve, hidridi, rentgenska absorpcijska spektroskopija
Published: 12.09.2018; Views: 3307; Downloads: 0
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