scholarly journals Magnetic quadrupole (M2) X-ray laser transitions from neon-like arsenic As+23

2016 ◽  
Vol 94 (11) ◽  
pp. 1233-1240
Author(s):  
Mohammad Z. Mansour ◽  
Wessameldin S. Abdelaziz ◽  
Tharwat M. El Sherbini
Keyword(s):  
Energy Levels ◽  
Not Given ◽  
Energetic Electrons ◽  
X Ray ◽  
Magnetic Quadrupole ◽  
Good Agreement

Neon-like arsenic As+23 are studied theoretically where 457 energy levels are calculated. Highly energetic electrons are considered as the main pumping source for the population of the energy levels. Relativistic calculations are considered through calculations, and the possible X-ray laser transitions are determined with their gain coefficients. The soft X-ray laser transitions (λ ≈ 17–27 nm) are dominated by the magnetic quadrupole M2. The results show good agreement with the observed data and, moreover, new transitions that are not given in the literature are calculated together with their gain values.

Nanobumps in InxAl1-xN/AlN/Sapphire System:A New Kind of Quantum Dots?

2001 ◽  
Vol 693 ◽  
Author(s):  
Yuri Danylyuk ◽  
Dmitri Romanov ◽  
Gregory Auner
Keyword(s):  
Energy Levels ◽  
Plasma Source ◽  
Buffer Layers ◽  
Reflection Spectroscopy ◽  
X Ray Diffraction ◽  
Additional Energy ◽  
X Ray ◽  
Atomic Force ◽  
Piezoelectric Field ◽  
Good Agreement

AbstractWe have investigated InxAl1-xN layers grown by plasma source molecular beam epitaxy (PSMBE) on c-plane sapphire (0001) substrates with thin (about 100 Å) buffer layers of AlN. The value of x varied from 0 to 1. For all these layers, high resolution X-ray diffraction scans (XRD) show no indication of face segregation, while the atomic force microscope (AFM) images of the structures demonstrate a large number of nanobumps. Our spectroscopic measurements (UV/VIS optical absorption and reflection spectroscopy) of these bumpy structures indicate additional peaks that can be only associated with additional energy levels. We ascribe these levels to electrons, which are confined and quantized near the nanobump tips by strong piezoelectric field caused mainly by biaxial strain of the AlN layer. The calculated energies of these quantized states are in a good agreement with the spectroscopic data.

Atomic parameters of Hf XLVIII, Ta XLIX, Os LII, Pt LIV, and Au LV

2020 ◽  
Author(s):  
Dan Huang
Keyword(s):  
Electron Correlation ◽  
Vacuum Polarization ◽  
Energy Levels ◽  
Electric Quadrupole ◽  
Transition Rates ◽  
Self Energy ◽  
Magnetic Quadrupole ◽  
Strong Transition ◽  
Good Agreement ◽  
Atomic Parameters

Ab initio multiconfiguration Dirac-Fock calculations are performed for energy levels and lifetimes of the lowest 115 fine-structure levels generated from the 3s<sup>2</sup>3p<sup>6</sup>3d<sup>7</sup>, 3s<sup>2</sup>3p<sup>5</sup>3d<sup>8</sup>, 3s3p<sup>6</sup>3d<sup>8</sup>, 3s<sup>2</sup>3p<sup>4</sup>3d<sup>9</sup>, and 3s3p<sup>5</sup>3d<sup>9</sup> configurations of Hf XLVIII, Ta XLIX, Os LII, Pt LIV, and Au LV of fusion interest. Furthermore, radiative rates are calculated for all electric dipole, electric quadrupole, magnetic dipole, and magnetic quadrupole transitions. Electron correlation is treated through multiconfiguration expansions in the active space approximation. The Breit interaction and the leading quantum electrodynamic corrections, in the form of self-energy and vacuum polarization, are included. Another theoretical attempt, based on the Flexible Atomic Code is presented for the atomic structure to serve as an independent check of the MCDF values and the results show fairly good agreement with the MCDF ones. Comparisons are made with available results in the literature. The uncertainties of our energies and strong transition rates are found to be approximately 0.25% and 2%, respectively. The extended and consistent data presented in this study should be of notable interest in various fusion research.

Energy Levels and Electromagnetic Transition of 90-94mo Nuclei Using Ibm-1

2020 ◽  
pp. 149-152
Keyword(s):  
Experimental Data ◽  
Transition Probability ◽  
Energy Levels ◽  
Dynamical Symmetry ◽  
Interacting Boson Model ◽  
Excitation Energies ◽  
Electromagnetic Transition ◽  
Boson Model ◽  
Energy States ◽  
Good Agreement

The energy states for the J , b , ɤ bands and electromagnetic transitions B (E2) values for even – even molybdenum 90 – 94 Mo nuclei are calculated in the present work of "the interacting boson model (IBM-1)" . The parameters of the equation of IBM-1 Hamiltonian are determined which yield the best excellent suit the experimental energy states . The positive parity of energy states are obtained by using IBS1. for program for even 90 – 94 Mo isotopes with bosons number 5 , 4 and 5 respectively. The" reduced transition probability B(E2)" of these neuclei are calculated and compared with the experimental data . The ratio of the excitation energies of the 41+ to 21+ states ( R4/2) are also calculated . The calculated and experimental (R4/2) values showed that the 90 – 94 Mo nuclei have the vibrational dynamical symmetry U(5). Good agreement was found from comparison between the calculated energy states and electric quadruple probabilities B(E2) transition of the 90–94Mo isotopes with the experimental data .

Atomic Layer Deposition of LiF and Lithium Ion Conducting (AlF3)(LiF)x Alloys Using Trimethylaluminum, Lithium Hexamethyldisilazide and Hydrogen Fluoride

2017 ◽  
Author(s):  
Younghee Lee ◽  
Daniela M. Piper ◽  
Andrew S. Cavanagh ◽  
Matthias J. Young ◽  
Se-Hee Lee ◽  
...  
Keyword(s):  
Lithium Ion ◽  
Atomic Layer ◽  
Mass Gain ◽  
Alloy Film ◽  
Ex Situ ◽  
X Ray ◽  
Layer Deposition ◽  
Ion Conducting ◽  
Good Agreement

<div>Atomic layer deposition (ALD) of LiF and lithium ion conducting (AlF<sub>3</sub>)(LiF)<sub>x</sub> alloys was developed using trimethylaluminum, lithium hexamethyldisilazide (LiHMDS) and hydrogen fluoride derived from HF-pyridine solution. ALD of LiF was studied using in situ quartz crystal microbalance (QCM) and in situ quadrupole mass spectrometer (QMS) at reaction temperatures between 125°C and 250°C. A mass gain per cycle of 12 ng/(cm<sup>2</sup> cycle) was obtained from QCM measurements at 150°C and decreased at higher temperatures. QMS detected FSi(CH<sub>3</sub>)<sub>3</sub> as a reaction byproduct instead of HMDS at 150°C. LiF ALD showed self-limiting behavior. Ex situ measurements using X-ray reflectivity (XRR) and spectroscopic ellipsometry (SE) showed a growth rate of 0.5-0.6 Å/cycle, in good agreement with the in situ QCM measurements.</div><div>ALD of lithium ion conducting (AlF3)(LiF)x alloys was also demonstrated using in situ QCM and in situ QMS at reaction temperatures at 150°C A mass gain per sequence of 22 ng/(cm<sup>2</sup> cycle) was obtained from QCM measurements at 150°C. Ex situ measurements using XRR and SE showed a linear growth rate of 0.9 Å/sequence, in good agreement with the in situ QCM measurements. Stoichiometry between AlF<sub>3</sub> and LiF by QCM experiment was calculated to 1:2.8. XPS showed LiF film consist of lithium and fluorine. XPS also showed (AlF<sub>3</sub>)(LiF)x alloy consists of aluminum, lithium and fluorine. Carbon, oxygen, and nitrogen impurities were both below the detection limit of XPS. Grazing incidence X-ray diffraction (GIXRD) observed that LiF and (AlF<sub>3</sub>)(LiF)<sub>x</sub> alloy film have crystalline structures. Inductively coupled plasma mass spectrometry (ICP-MS) and ionic chromatography revealed atomic ratio of Li:F=1:1.1 and Al:Li:F=1:2.7: 5.4 for (AlF<sub>3</sub>)(LiF)<sub>x</sub> alloy film. These atomic ratios were consistent with the calculation from QCM experiments. Finally, lithium ion conductivity (AlF<sub>3</sub>)(LiF)<sub>x</sub> alloy film was measured as σ = 7.5 × 10<sup>-6</sup> S/cm.</div>

Systematic calculations of energy levels and transitions rates in Mo XXVIII

2020 ◽  
Vol 75 (8) ◽  
pp. 739-747
Author(s):  
Feng Hu ◽  
Yan Sun ◽  
Maofei Mei
Keyword(s):  
Energy Levels ◽  
Oscillator Strengths ◽  
Atomic Data ◽  
Data Sets ◽  
Electron Systems ◽  
Excitation Energies ◽  
Experimental Values ◽  
Qed Effects ◽  
Hyperfine Structures ◽  
Good Agreement

AbstractComplete and consistent atomic data, including excitation energies, lifetimes, wavelengths, hyperfine structures, Landé gJ-factors and E1, E2, M1, and M2 line strengths, oscillator strengths, transitions rates are reported for the low-lying 41 levels of Mo XXVIII, belonging to the n = 3 states (1s22s22p6)3s23p3, 3s3p4, and 3s23p23d. High-accuracy calculations have been performed as benchmarks in the request for accurate treatments of relativity, electron correlation, and quantum electrodynamic (QED) effects in multi-valence-electron systems. Comparisons are made between the present two data sets, as well as with the experimental results and the experimentally compiled energy values of the National Institute for Standards and Technology wherever available. The calculated values including core-valence correction are found to be in a good agreement with other theoretical and experimental values. The present results are accurate enough for identification and deblending of emission lines involving the n = 3 levels, and are also useful for modeling and diagnosing plasmas.

A DFT study of spherands containing five anisyl groups — Highly preorganized to bind the alkali metal

2006 ◽  
Vol 84 (8) ◽  
pp. 1045-1049 ◽  
Author(s):  
Shabaan AK Elroby ◽  
Kyu Hwan Lee ◽  
Seung Joo Cho ◽  
Alan Hinchliffe
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Density Functional ◽  
Ionic Radius ◽  
Binding Energies ◽  
Cavity Size ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Good Agreement

Although anisyl units are basically poor ligands for metal ions, the rigid placements of their oxygens during synthesis rather than during complexation are undoubtedly responsible for the enhanced binding and selectivity of the spherand. We used standard B3LYP/6-31G** (5d) density functional theory (DFT) to investigate the complexation between spherands containing five anisyl groups, with CH2–O–CH2 (2) and CH2–S–CH2 (3) units in an 18-membered macrocyclic ring, and the cationic guests (Li+, Na+, and K+). Our geometric structure results for spherands 1, 2, and 3 are in good agreement with the previously reported X-ray diffraction data. The absolute values of the binding energy of all the spherands are inversely proportional to the ionic radius of the guests. The results, taken as a whole, show that replacement of one anisyl group by CH2–O–CH2 (2) and CH2–S–CH2 (3) makes the cavity bigger and less preorganized. In addition, both the binding and specificity decrease for small ions. The spherands 2 and 3 appear beautifully preorganized to bind all guests, so it is not surprising that their binding energies are close to the parent spherand 1. Interestingly, there is a clear linear relation between the radius of the cavity and the binding energy (R2 = 0.999).Key words: spherands, preorganization, density functional theory, binding energy, cavity size.

scholarly journals The influence of exocyclic lone pairs on the bonding and geometry of type A mesoionic rings

2021 ◽  
Author(s):  
Christopher Antony Ramsden ◽  
Wojciech Piotr Oziminski
Keyword(s):  
Ab Initio ◽  
Type A ◽  
Nbo Analysis ◽  
Ring Systems ◽  
X Ray ◽  
X Ray Crystallography ◽  
Bond Model ◽  
Lone Pairs ◽  
Mp2 Calculations ◽  
Good Agreement

AbstractBased on structures determined by X-ray crystallography, ab initio MP2 calculations on type A mesoionic rings give geometries in good agreement with observed values. A study of four mesoionic ring systems, each with exocyclic oxygen, nitrogen or carbon groups, shows that the presence and configuration of exocyclic lone pairs significantly influences the geometry and configurational preference. Using a localised bond model and NBO analysis, these effects are rationalised in terms of an anomeric interaction of lone pairs with the antibonding orbitals of adjacent σ bonds. In agreement with experiment, similar effects are calculated for pyran-2-imines.

Local atomic structure in tetragonal pure ZrO2nanopowders

2010 ◽  
Vol 43 (2) ◽  
pp. 227-236 ◽  
Author(s):  
Leandro M. Acuña ◽  
Diego G. Lamas ◽  
Rodolfo O. Fuentes ◽  
Ismael O. Fábregas ◽  
Márcia C. A. Fantini ◽  
...  
Keyword(s):  
Tetragonal Phase ◽  
Local Structure ◽  
X Ray Diffraction ◽  
X Ray ◽  
Atomic Structures ◽  
Crystallite Sizes ◽  
Exafs Study ◽  
The Difference ◽  
X Ray Absorption ◽  
Good Agreement

The local atomic structures around the Zr atom of pure (undoped) ZrO2nanopowders with different average crystallite sizes, ranging from 7 to 40 nm, have been investigated. The nanopowders were synthesized by different wet-chemical routes, but all exhibit the high-temperature tetragonal phase stabilized at room temperature, as established by synchrotron radiation X-ray diffraction. The extended X-ray absorption fine structure (EXAFS) technique was applied to analyze the local structure around the Zr atoms. Several authors have studied this system using the EXAFS technique without obtaining a good agreement between crystallographic and EXAFS data. In this work, it is shown that the local structure of ZrO2nanopowders can be described by a model consisting of two oxygen subshells (4 + 4 atoms) with different Zr—O distances, in agreement with those independently determined by X-ray diffraction. However, the EXAFS study shows that the second oxygen subshell exhibits a Debye–Waller (DW) parameter much higher than that of the first oxygen subshell, a result that cannot be explained by the crystallographic model accepted for the tetragonal phase of zirconia-based materials. However, as proposed by other authors, the difference in the DW parameters between the two oxygen subshells around the Zr atoms can be explained by the existence of oxygen displacements perpendicular to thezdirection; these mainly affect the second oxygen subshell because of the directional character of the EXAFS DW parameter, in contradiction to the crystallographic value. It is also established that this model is similar to another model having three oxygen subshells, with a 4 + 2 + 2 distribution of atoms, with only one DW parameter for all oxygen subshells. Both models are in good agreement with the crystal structure determined by X-ray diffraction experiments.

scholarly journals The frequency of Kozai–Lidov disc oscillation driven giant outbursts in Be/X-ray binaries

2019 ◽  
Vol 489 (2) ◽  
pp. 1797-1804 ◽  
Author(s):  
Rebecca G Martin ◽  
Alessia Franchini
Keyword(s):  
Orbital Period ◽  
Time Scale ◽  
Orbital Plane ◽  
Material Flows ◽  
X Ray ◽  
System Parameters ◽  
Be Star ◽  
Chaotic Nature ◽  
X Ray Binaries ◽  
Good Agreement

ABSTRACT Giant outbursts of Be/X-ray binaries may occur when a Be-star disc undergoes strong eccentricity growth due to the Kozai–Lidov (KL) mechanism. The KL effect acts on a disc that is highly inclined to the binary orbital plane provided that the disc aspect ratio is sufficiently small. The eccentric disc overflows its Roche lobe and material flows from the Be star disc over to the companion neutron star causing X-ray activity. With N-body simulations and steady state decretion disc models we explore system parameters for which a disc in the Be/X-ray binary 4U 0115+634 is KL unstable and the resulting time-scale for the oscillations. We find good agreement between predictions of the model and the observed giant outburst time-scale provided that the disc is not completely destroyed by the outburst. This allows the outer disc to be replenished between outbursts and a sufficiently short KL oscillation time-scale. An initially eccentric disc has a shorter KL oscillation time-scale compared to an initially circular orbit disc. We suggest that the chaotic nature of the outbursts is caused by the sensitivity of the mechanism to the distribution of material within the disc. The outbursts continue provided that the Be star supplies material that is sufficiently misaligned to the binary orbital plane. We generalize our results to Be/X-ray binaries with varying orbital period and find that if the Be star disc is flared, it is more likely to be unstable to KL oscillations in a smaller orbital period binary, in agreement with observations.

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