scholarly journals The nature of chemical bond in trioxide Mi-UO3

2002 ◽  
Vol 17 (1-2) ◽  
pp. 3-12 ◽  
Author(s):  
Yury Teterin ◽  
Mikhail Ryzhkov ◽  
Anton Teterin ◽  
Alexander Panov ◽  
Anton Nikitin ◽  
...  
Keyword(s):  
Energy Range ◽  
Chemical Bond ◽  
Theoretical Data ◽  
Quantitative Agreement ◽  
Molecular Orbitals ◽  
Low Energy ◽  
Uranium Trioxide ◽  
Valence Molecular Orbital ◽  
Nature Of Chemical Bond ◽  
Outer Valence

Low-energy X-ray photoelectron and conversion electron spectra from uranium trioxide were measured, and calculations were done for the [UO2O4]-6 (D4b) cluster which reflects the structure of uranium close environment in MI-UO3 in the non-relativistic and relativistic Xa-DVM approximation. This enabled a satisfactory qualitative and in some cases quantitative agreement between the experimental and theoretical data, and interpretation of such spectra. Despite the traditional opinion that before participation in the chemical binding, the U5f electrons could be promoted to the higher (for example - U6d) levels, it was theoretically proved and experimentally confirmed that the U5f electrons (about two U5f electrons) are able to participate directly in the chemical bond formation in uranium trioxide. The filled U5f states proved to be localized in the outer valence molecular orbitals energy range 4-9 eV, while the vacant U5f states were generally localized in the low-energy range (0-6 eV above zero). It was experimentally shown that U6p electrons not only participate effectively in the inner valence molecular orbital formation but also participate strongly (more than 1 U6p electron) in the formation of die filled outer valence molecular orbitals.

scholarly journals Electronic structure and chemical bond nature in Cs2PuO2Cl4

2015 ◽  
Vol 30 (2) ◽  
pp. 99-112 ◽  
Author(s):  
Yury Teterin ◽  
Konstantin Maslakov ◽  
Mikhail Ryzhkov ◽  
Anton Teterin ◽  
Kirill Ivanov ◽  
...  
Keyword(s):  
Binding Energy ◽  
Energy Range ◽  
Chemical Bond ◽  
Theoretical Data ◽  
Molecular Orbitals ◽  
Binding Energies ◽  
Spectral Structure ◽  
Discrete Variation ◽  
X Ray ◽  
Outer Valence

X-ray photoelectron spectral analysis of dicaesiumtetrachlorodioxoplutonate (Cs2PuO2Cl4) single crystal was done in the binding energy range 0-~35 eV on the basis of binding energies and structure of the core electronic shells (~35 eV-1250 eV), as well as the relativistic discrete variation calculation results for the PuO2Cl4 (D4h). This cluster reflects Pu close environment in Cs2PuO2Cl4 containing the plutonyl group PuO2. The many-body effects due to the presence of cesium and chlorine were shown to contribute to the outer valence (0-~15 eV binding energy) spectral structure much less than to the inner valence (~15 eV- ~35 eV binding energy) one. The filled Pu 5f electronic states were theoretically calculated and experimentally con- firmed to present in the valence band of Cs2PuO2Cl4. It corroborates the suggestion on the direct participation of the Pu 5f electrons in the chemical bond. The Pu 6p atomic orbitals were shown to participate in formation of both the inner and the outer valence molecular orbitals (bands), while the filled Pu 6p and O 2s, Cl 3s electronic shells were found to take the largest part in formation of the inner valence molecular orbitals. The composition of molecular orbitals and the sequence order in the binding energy range 0-~35 eV in Cs2PuO2Cl4 were established. The quantitative scheme of molecular orbitals for Cs2PuO2Cl4 in the binding energy range 0-~15 eV was built on the basis of the experimental and theoretical data. It is fundamental for both understanding the chemical bond nature in Cs2PuO2Cl4 and the interpretation of other X-ray spectra of Cs2PuO2Cl4. The contributions to the chemical binding for the PuO2Cl4 cluster were evaluated to be: the contribution of the outer valence molecular orbitals -66 %, the contribution of the inner valence molecular orbitals -34 %.

scholarly journals X-ray photoelectron spectra structure and chemical bonding in AmO2

2015 ◽  
Vol 30 (2) ◽  
pp. 83-98 ◽  
Author(s):  
Yury Teterin ◽  
Konstantin Maslakov ◽  
Mikhail Ryzhkov ◽  
Anton Teterin ◽  
Kirill Ivanov ◽  
...  
Keyword(s):  
Binding Energy ◽  
Energy Range ◽  
Chemical Bond ◽  
Theoretical Data ◽  
Molecular Orbitals ◽  
Binding Energies ◽  
Photoelectron Spectra ◽  
Spectral Structure ◽  
Discrete Variation ◽  
X Ray

Quantitative analysis was done of the X-ray photoelectron spectra structure in the binding energy range of 0 eV to ~35 eV for americium dioxide (AmO2) valence electrons. The binding energies and structure of the core electronic shells (~35 eV-1250 eV), as well as the relativistic discrete variation calculation results for the Am63O216 and AmO8 (D4h) cluster reflecting Am close environment in AmO2 were taken into account. The experimental data show that the many-body effects and the multiplet splitting contribute to the spectral structure much less than the effects of formation of the outer (0-~15 eV binding energy) and the inner (~15 eV-~35 eV binding energy) valence molecular orbitals. The filled Am 5f electronic states were shown to form in the AmO2 valence band. The Am 6p electrons participate in formation of both the inner and the outer valence molecular orbitals (bands). The filled Am 6p3/2 and the O 2s electronic shells were found to make the largest contributions to the formation of the inner valence molecular orbitals. Contributions of electrons from different molecular orbitals to the chemical bond in the AmO8 cluster were evaluated. Composition and sequence order of molecular orbitals in the binding energy range 0-~35 eV in AmO2 were established. The experimental and theoretical data allowed a quantitative scheme of molecular orbitals for AmO2, which is fundamental for both understanding the chemical bond nature in americium dioxide and the interpretation of other X-ray spectra of AmO2.

scholarly journals Electronic structure and chemical bond nature in Cs2NpO2Cl4

2017 ◽  
Vol 32 (1) ◽  
pp. 1-9 ◽  
Author(s):  
Yury Teterin ◽  
Konstantin Maslakov ◽  
Mikhail Ryzhkov ◽  
Anton Teterin ◽  
Kirill Ivanov ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Binding Energy ◽  
Energy Range ◽  
Valence Band ◽  
Chemical Bond ◽  
Photoelectron Spectroscopy ◽  
Theoretical Calculations ◽  
Molecular Orbitals ◽  
X Ray ◽  
Outer Valence

On the basis of the X-ray photoelectron spectroscopy data and results of theoretical calculations for the NpO2Cl4 (D4h) cluster, the electronic structure and the chemical bond nature in , was done in the binding Cs2NpO2Cl4 single crystal, containing the neptunyl group NpO2 energy range of 0 eV to ~35 eV. The filled Np 5f electronic states were established to form in the valence band of Cs2NpO2Cl4. This was attributed to the direct participation of the Np 5f electrons in the chemical bonding. The Np 6p electrons were shown to participate in formation of both the inner valence band (~15 eV-~35 eV) and the outer valence band (0 eV-~15 eV). The filled Np 6p and the O 2s, Cl 3s electronic shells were found to make the largest contribution to the formation of the inner valence molecular orbitals. The molecular orbitals composition and the sequence order in the binding energy range 0 eV-~35 eV in Cs2NpO2Cl4, were established. For the first time the quantitative scheme of molecular orbitals for the NpO2Cl4 cluster in the binding energy range 0 eV-~35 eV, was built. This scheme reflects neptunium close environment in the studied compound and is fundamental for both understanding the chemical bond nature in Cs2NpO2Cl4 and the interpretation of other X-ray spectra of Cs2NpO2Cl4. The contributions to the chemical binding for the NpO2Cl4 cluster were evaluated to be: the outer valence molecular orbitals contribution - 73 %, and the inner valence molecular orbitals contribution - 27 %.

Pseudopotential calculations of elastic scattering of low-energy electrons (< 20 eV) from neon atoms

1992 ◽  
Vol 70 (5) ◽  
pp. 305-310 ◽  
Author(s):  
Y. Frongillo ◽  
B. Plenkiewicz ◽  
P. Plenkiewicz ◽  
J.-P. Jay-Gerin
Keyword(s):  
Elastic Scattering ◽  
Energy Range ◽  
Cross Sections ◽  
Impact Energy ◽  
Theoretical Data ◽  
Low Energy ◽  
Pseudopotential Calculations ◽  
Low Energy Electrons ◽  
The Impact ◽  
Good Agreement

Pseudopotential calculations of phase shifts, differential, total, and momentum-transfer cross sections for electrons elastically scattered from neon atoms are reported in the impact energy range 0–20 eV. The results are found to be in very good agreement with existing experimental and other theoretical data.

scholarly journals X-Ray photoelectron study of actinide (Th, U, Pu, Am) nitrates

2003 ◽  
Vol 18 (2) ◽  
pp. 31-35 ◽  
Author(s):  
Yury Teterin ◽  
Anton Teterin ◽  
Nikolay Yakovlev ◽  
Igor Utkin ◽  
Kirill Ivanov ◽  
...  
Keyword(s):  
Binding Energy ◽  
Energy Range ◽  
Photoelectron Spectroscopy ◽  
Molecular Orbitals ◽  
Spectral Structure ◽  
X Ray ◽  
Atomic Orbitals ◽  
Photoelectron Study ◽  
Actinide Ions ◽  
Outer Valence

In this work an X-ray photoelectron spectroscopy study of nitrates Th(NO3)4.4H2O UO2(NO3)2-nH2O, Pu(NO3)4-nH2O, and Am(NO3)2.nH2O was done in the binding energy range from 0 to 1000 eV in order to draw a correlation of the fine spectral structure parameters with the actinide ions oxidation states close environment structure, and chemical bond nature. The linearity of the dependence of the An5fn line intensity on the number n5f of the An5f electrons was proven to remain up to the Am3+ ion with the electron configu5fra-tion{Rn 5f6. The spectral structure in the binding energy range from 0 to ~ 15 eV was associated with the formation of the outer valence molecular orbitals due to the interaction of the An6d-, 7s, 5f - O2p electrons, and the fine spectral structure in the binding energy range from ~ 15 to ~50 eV - with the formation of the inner valence molecular orbitals due to the interaction of the An6p - O2s electrons from the filled neighboring atomic orbitals of actinide and oxygen in the studied compounds. The fine structure of the core level electron spectra in the binding energy range from ~50 to 1000 eV was shown to correlate with the actinide ion oxidation state.

scholarly journals Valence XPS structure and chemical bond in Cs2UO2Cl4

2016 ◽  
Vol 31 (1) ◽  
pp. 37-50 ◽  
Author(s):  
Yury Teterin ◽  
Konstantin Maslakov ◽  
Mikhail Ryzhkov ◽  
Anton Teterin ◽  
Kirill Ivanov ◽  
...  
Keyword(s):  
Binding Energy ◽  
Chemical Bond ◽  
Theoretical Data ◽  
Molecular Orbitals ◽  
Photoelectron Spectra ◽  
Spectral Structure ◽  
Many Body ◽  
Discrete Variation ◽  
X Ray ◽  
Calculation Results

Quantitative analysis was done of the valence electrons X-ray photoelectron spectra structure in the binding energy (BE) range of 0 eV to ~35 eV for crystalline dicaesium tetrachloro-dioxouranium (VI) (Cs2UO2Cl4). This compound contains the uranyl group UO2. The BE and structure of the core electronic shells (~35 eV-1250 eV), as well as the relativistic discrete variation calculation results for the UO2Cl4(D4h) cluster reflecting U close environment in Cs2UO2Cl4 were taken into account. The experimental data show that many-body effects due to the presence of cesium and chlorine contribute to the outer valence (0-~15 eV BE) spectral structure much less than to the inner valence (~15 eV-~35 eV BE) one. The filled U5f electronic states were theoretically calculated and experimentally confirmed to be present in the valence band of Cs2UO2Cl4. It corroborates the suggestion on the direct participation of the U5f electrons in the chemical bond. Electrons of the U6p atomic orbitals participate in formation of both the inner (IVMO) and the outer (OVMO) valence molecular orbitals (bands). The filled U6p and the O2s, Cl3s electronic shells were found to make the largest contributions to the IVMO formation. The molecular orbitals composition and the sequence order in the binding energy range 0 eV-~35 eV in the UO2Cl4 cluster were established. The experimental and theoretical data allowed a quantitative molecular orbitals scheme for the UO2Cl4 cluster in the BE range 0-~35 eV, which is fundamental for both understanding the chemical bond nature in Cs2UO2Cl4 and the interpretation of other X-ray spectra of Cs2UO2Cl4. The contributions to the chemical binding for the UO2Cl4 cluster were evaluated to be: the OVMO contribution - 76%, and the IVMO contribution - 24 %.

Model of vortex flow of charge in a vessel with turbine impeller

1987 ◽  
Vol 52 (8) ◽  
pp. 1888-1904
Author(s):  
Miloslav Hošťálek ◽  
Ivan Fořt
Keyword(s):  
Boundary Conditions ◽  
Equations Of Motion ◽  
Theoretical Data ◽  
Eddy Diffusion ◽  
Quantitative Agreement ◽  
Creeping Flow ◽  
Model Parameters ◽  
Mean Flow ◽  
Two Dimensional Flow ◽  
Vorticity Transport

A theoretical model is described of the mean two-dimensional flow of homogeneous charge in a flat-bottomed cylindrical tank with radial baffles and six-blade turbine disc impeller. The model starts from the concept of vorticity transport in the bulk of vortex liquid flow through the mechanism of eddy diffusion characterized by a constant value of turbulent (eddy) viscosity. The result of solution of the equation which is analogous to the Stokes simplification of equations of motion for creeping flow is the description of field of the stream function and of the axial and radial velocity components of mean flow in the whole charge. The results of modelling are compared with the experimental and theoretical data published by different authors, a good qualitative and quantitative agreement being stated. Advantage of the model proposed is a very simple schematization of the system volume necessary to introduce the boundary conditions (only the parts above the impeller plane of symmetry and below it are distinguished), the explicit character of the model with respect to the model parameters (model lucidity, low demands on the capacity of computer), and, in the end, the possibility to modify the given model by changing boundary conditions even for another agitating set-up with radially-axial character of flow.

scholarly journals Charmed and bottomed hadronic cross sections from a statistical model

2020 ◽  
Vol 56 (9) ◽  
Author(s):  
Gábor Balassa ◽  
György Wolf
Keyword(s):  
Statistical Model ◽  
Energy Range ◽  
Cross Sections ◽  
Heavy Quarks ◽  
Open Charm ◽  
Low Energy ◽  
Final State ◽  
Proton Antiproton ◽  
Proton Proton

Abstract In this work, we extended our statistical model with charmed and bottomed hadrons, and fit the quark creational probabilities for the heavy quarks, using low energy inclusive charmonium and bottomonium data. With the finalized fit for all the relevant types of quarks (up, down, strange, charm, bottom) at the energy range from a few GeV up to a few tens of GeV’s, the model is now considered complete. Some examples are also given for proton–proton, pion–proton, and proton–antiproton collisions with charmonium, bottomonium, and open charm hadrons in the final state.

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