The electronic structure and magnetic properties of uranyl-like ions II. Plutonyl

1956 ◽  
Vol 238 (1212) ◽  
pp. 31-45 ◽  
Keyword(s):  
Aqueous Solution ◽  
Magnetic Properties ◽  
Absorption Spectrum ◽  
Electronic Structure ◽  
Energy Levels ◽  
Electronic Configuration ◽  
Resonance Absorption ◽  
Experimental Results ◽  
Microwave Resonance ◽  
Good Agreement

The electronic configuration and bonding in (PuO 2 ) 2+ are considered. The calculated energy levels can be correlated satisfactorily with the absorption spectrum of (PuO 2 ) 2+ in aqueous solution by a plausible choice of numerical parameters. The microwave resonance absorption and paramagnetic susceptibility are derived on the basis of the model, and are in good agreement with experimental results.

The electronic structure and magnetic properties of uranyl-like ions I. Uranyl and neptunyl

1955 ◽  
Vol 229 (1176) ◽  
pp. 20-38 ◽  
Keyword(s):  
Magnetic Properties ◽  
Absorption Spectrum ◽  
Electronic Structure ◽  
Unpaired Electron ◽  
Energy Levels ◽  
Uranyl Ion ◽  
Bonding Mechanism ◽  
Paramagnetic Resonance

A theory of the electronic bonding in the uranyl ion is given, on the basis of which the paramagnetism of uranyl can be explained. Assuming the same bonding mechanism to be effective in neptunyl, with one unpaired electron, its energy levels, absorption spectrum, paramagnetic resonance and susceptibility are discussed. Agreement with experiment is satisfactory. The evidence points clearly to f -electrons being responsible for the magnetism.

scholarly journals OPTIMIZATION OF LEVOFLOXACIN REMOVAL FROM AQUEOUS SOLUTION USING ELECTROCOAGULATION PROCESS BY RESPONSE SURFACE METHODOLOGY

2021 ◽  
Vol 52 (1) ◽  
pp. 204-217
Author(s):  
Mohammed & Mohammed-Ridha
Keyword(s):  
Aqueous Solution ◽  
Response Surface Methodology ◽  
Response Surface ◽  
Correlation Coefficient ◽  
Iron Hydroxide ◽  
Second Order ◽  
Experimental Results ◽  
Order Kinetic ◽  
Experimental Conditions ◽  
Good Agreement

This study was aimed to investigate the response surface methodology (RSM) to evaluate the effects of various experimental conditions on the removal of levofloxacin (LVX) from the aqueous solution by means of electrocoagulation (EC) technique with stainless steel electrodes. The EC process was achieved successfully with the efficiency of LVX removal of 90%. The results obtained from the regression analysis, showed that the data of experiential are better fitted to the polynomial model of second-order with the predicted correlation coefficient (pred. R2) of 0.723, adjusted correlation coefficient (Adj. R2) of 0.907 and correlation coefficient values (R2) of 0.952. This shows that the predicted models and experimental values are in good agreement. The results of the kinetic study showed that the second-order kinetic model was in good agreement with the experimental results and suggested that the mechanism of chemisorption controlled the LVX adsorption. The experimental results indicated that the adsorption of LVX on iron hydroxide flocs follows Sips isotherm with the value of the correlation coefficient (R2) of 0.937. Sips isotherm shows that both homogenous and heterogeneous adsorption can occur.

THE RESONANCE ESCAPE FACTOR AND DENSITY SPATIAL DISTRIBUTION OF Li 670.970 nm RESONANCE LINES

2009 ◽  
Vol 23 (09) ◽  
pp. 1189-1197 ◽  
Author(s):  
JIAN HE ◽  
QINGGUO ZHANG ◽  
QINGDONG CHEN
Keyword(s):  
Spatial Distribution ◽  
Oscillator Strength ◽  
Optical Depth ◽  
Ground State ◽  
Resonance Absorption ◽  
Experimental Results ◽  
Line Center ◽  
Number Density ◽  
Escape Factor ◽  
Good Agreement

In this letter, the resonance escape factors and spatial distribution of three resonance absorption lines that making up the Li 670.970 nm line are discussed theoretically, for both Lorentzian and Voigt profiles. The oscillator strength, the number density of the absorbing atoms in the ground state, and the optical depth in the line center are discussed also in the calculation. The results we calculated are in good agreement with the experimental results. This calculation will be significant in the research of plasma Li atom.

Investigation of some even-even selenium isotopes within the interacting boson model-2

Open Physics ◽  
2008 ◽  
Vol 6 (3) ◽  
Author(s):  
Mahmut Böyükata ◽  
İhsan Uluer
Keyword(s):  
Transition Probabilities ◽  
Energy Levels ◽  
Mass Region ◽  
Experimental Results ◽  
Interacting Boson Model ◽  
Electromagnetic Transition ◽  
Boson Model ◽  
Selenium Isotopes ◽  
Good Agreement

AbstractThe even-even Selenium isotopes in the A∼80 mass region and the general features of its structure have been investigated within the framework of the interacting boson model-2. The neutron proton version of the model has been applied to the Se (A=74 to 80) isotopes with emphasis on the description of the 01+, 21+, 02+, 22+ and 41+ states. The energy levels, B(E2)and B(M1)electromagnetic transition probabilities were calculated. The results of these calculations were compared with previous experimental results and were shown to be in good agreement.

Colour centres in irradiated diamonds. I

1957 ◽  
Vol 241 (1227) ◽  
pp. 433-454 ◽  
Keyword(s):  
Absorption Spectrum ◽  
Electronic Structure ◽  
Theoretical Calculation ◽  
Energy Levels ◽  
Electronic Transitions ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Colour Centres ◽  
Quantitative Results ◽  
Isolated Neutral

A theoretical calculation of the energy levels, and hence absorption spectrum, of an isolated vacancy in an otherwise perfect diamond lattice has been made. The concept of a defect molecule is introduced. This enables familiar molecular orbital theory to be applied in calculating the electronic structure of the defect. The quantitative results suggest that the observed band at 2·0 eV causing irradiated diamonds to appear blue, is due to spin and orbitally allowed electronic transitions of symmetry 1 E → 1 T 2 in the neighbourhood of isolated neutral vacancies.

The story of the Si6 magic cluster

2005 ◽  
Vol 1 (4) ◽  
pp. 337-342 ◽  
Author(s):  
Aristides D. Zdetsis
Keyword(s):  
Perturbation Theory ◽  
Electronic Structure ◽  
Experimental Results ◽  
Geometric Characteristics ◽  
Jahn Teller ◽  
High Level ◽  
Magic Cluster ◽  
Good Agreement

The Si6 cluster is considered as one of the best studied and well established theoretically and experimentally. Due to dynamic on top of static Jahn-Teller distortions its structure is not rigid and its energy hyper-surface is extremely flat. As a result high level correlation, beyond single-reference perturbation theory is necessary for the description of the electronic and geometric characteristics of this cluster. Failure to recognize this can lead to misunderstandings and discrepancies. The present work examines the geometric and electronic structure of Si6 using various theoretical techniques. This work can serve as a simple example of a case where a seemingly good agreement between theoretical and experimental results can be fortuitous or misleading.

Zur Elektronenstruktur metallorganischer Komplexe der f-Elemente, IV Zuordnung der Absorptionsbanden im Raumtemperatur-Absorptionsspektrum von Tris-(cyclopentadienyl)-uran(IV)-tetrahydroborat / The Electronic Structure of Organometallic Complexes Involving f-Electrons, IV Assignment of the Absorption Bands in the Room Temperature Absorption Spectrum of Tris-(cyclopentadienide)-uran(IV)-borohydride

1976 ◽  
Vol 31 (6) ◽  
pp. 769-773 ◽  
Author(s):  
H.-D. Ambergeb ◽  
G. R. Sienel
Keyword(s):  
Absorption Spectrum ◽  
Electronic Structure ◽  
Room Temperature ◽  
Organometallic Complexes ◽  
Energy Matrix ◽  
Absorption Bands ◽  
Complete Energy Matrix ◽  
Room Temperature Absorption Spectrum ◽  
Good Agreement

The bands of the room temperature absorption spectrum of (C5H5)3U(IV)BH4 have been identified on the basis of the complete energy matrix of the tetrahedral f2-system. Using the parameter set: F2 = 181, F4 = 33.5, F6 = 3.8, ζ5f = 1815, B4° = —495 and B6° = —292 cm-1 a good agreement between observed and calculated signals has been achieved.

scholarly journals Electronic Structure of the Principal Uranium Centre in Alkali Fluorides

1986 ◽  
Vol 39 (4) ◽  
pp. 555 ◽  
Author(s):  
WA Runciman ◽  
B Srinivasan ◽  
S Saebo
Keyword(s):  
Electronic Structure ◽  
Excited States ◽  
Sodium Fluoride ◽  
Lithium Fluoride ◽  
Energy Levels ◽  
Similar Model ◽  
Hexavalent Uranium ◽  
Fitting Procedures ◽  
Charge Transfer Transitions ◽  
Good Agreement

Fluorescent centres are formed when hexavalent uranium is incorporated into lithium fluoride and sodium fluoride in an oxygen atmosphere. The principal centre is believed to consist of a UOsF group. Calculations have been made of the electronic structure of this centre assuming that the excited states are due to charge transfer transitions. Different models are considered and fitting procedures used to find parameters yielding good agreement with the energy levels and 9 values of the seven lowest excited states of the centre in sodium fluoride. A similar model is believed to be applicable to the principal centre in lithium fluoride.

ON THE ELECTRONIC STRUCTURE OF C60

1993 ◽  
Vol 07 (22) ◽  
pp. 3877-3897 ◽  
Author(s):  
STUART SAMUEL
Keyword(s):  
Electronic Structure ◽  
Energy Levels ◽  
Electronic Energy ◽  
Experimental Results ◽  
Clear Picture ◽  
Lattice Methods ◽  
Coupling Case ◽  
Electronic Energy Levels

We determine the electronic energy levels of C60 using a combination of theoretical and experimental results. The hopping Hamiltonian for the truncated icosahedron is solved analytically for the unequal coupling case using group lattice methods. Then, an analysis of previously preformed experiments on electronic structure is undertaken. When these approaches are combined, a fairly clear picture of the location of the electronic levels emerges.

scholarly journals Electronic and magnetic properties of the 2H-NbS2 intercalated by 3d transition metal atoms

2019 ◽  
Vol 74 (1) ◽  
pp. 91-98 ◽  
Author(s):  
Svitlana Polesya ◽  
Sergiy Mankovsky ◽  
Hubert Ebert
Keyword(s):  
Monte Carlo ◽  
Magnetic Properties ◽  
Electronic Structure ◽  
Structural Parameters ◽  
Transition Metal Atoms ◽  
Coupling Parameters ◽  
Relationship Of ◽  
The Relationship ◽  
State Configuration ◽  
Good Agreement

AbstractThe electronic structure and magnetic properties of the compound 2H-NbS2 intercalated by 3d elements from Cr to Ni, have been investigated using the Korringa–Kohn–Rostoker electronic structure method. Here, we consider the phases with 33% of intercalation within the ordered phase having a $\sqrt 3 \times \sqrt 3 $ arrangement of the magnetic atoms. We analyze the relationship of the magnetic and electronic properties on the structural parameters dependent on the intercalant. The exchange coupling parameters calculated from first principles have been used for subsequent Monte Carlo simulations. Within these investigations, the FM order was found for the Cr and Mn intercalated phases as ground state configuration with a Curie temperature being in good agreement with the experiment. According to the Monte Carlo simulation, Fe1/3NbS2 has a complicated noncollinear magnetic structure with a noncompensated total magnetic moment, whereas Co1/3NbS2 and Ni1/3NbS2 are found to be antiferromagnetic, all in line with experimental observations.

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