Simple Model for Interface Exciton with a Electron–Hole Separation

1998 ◽  
Vol 12 (21) ◽  
pp. 887-893 ◽  
Author(s):  
Ngo Van Thanh ◽  
Nguyen Ai Viet
Keyword(s):  
Main Parameter ◽  
Strong Dependence ◽  
Binding Energies ◽  
Oscillator Strengths ◽  
Bohr Radius ◽  
Electron Hole ◽  
Simple Theoretical Model ◽  
Hole Band ◽  
Versus Parameter ◽  
Good Agreement

The new simple theoretical model of Cooper1 for the interface exciton with an itinerant photo-excited hole is studied. The main parameter of the model is the separation d between electron and hole, which are assumed to be con ned in the two planes. By variational numerical calculation, we obtain the values of main parameters of the exciton: binding energies, effective Bohr radius, and oscillator strengths versus parameter d. Checking the applicable of the model, we find good agreement with the previous obtained results. We find also a strong dependence on the separation d and an existence of the "death region" of the exciton coursed by the hole band gap potential.

SIMPLE MODEL FOR INTERFACE EXCITON WITH THE ELECTRON-HOLE SEPARATION IN A STRONG MAGNETIC FIELD

2000 ◽  
Vol 14 (25n26) ◽  
pp. 899-905 ◽  
Author(s):  
NGO VAN THANH ◽  
NGUYEN AI VIET
Keyword(s):  
Magnetic Field ◽  
Strong Magnetic Field ◽  
Binding Energies ◽  
Oscillator Strengths ◽  
Bohr Radius ◽  
Electron Hole ◽  
Simple Theoretical Model ◽  
Magnetic Length ◽  
Junction Plane ◽  
Good Agreement

A simple theoretical model for the interface exciton in a strong magnetic field is studied, in which the electrons are confined in the junction plane and the local hole in the quantum well (δ doping3). The main parameter of this model is the separation d between electron and hole, which are assumed to be confined in the two planes. By variational numerical calculations, we obtain its main parameters: binding energies, effective Bohr radius and oscillator strengths, which depend strongly on the magnetic length. We find good agreement with previous results.

Oscillator Strength Measurements in the Vacuum-Ultraviolet by the Emission Method

1988 ◽  
Vol 102 ◽  
pp. 353-356
Author(s):  
C. Goldbach ◽  
G. Nollez
Keyword(s):  
Oscillator Strength ◽  
Vacuum Ultraviolet ◽  
Oscillator Strengths ◽  
Emission Method ◽  
Absolute Scale ◽  
Good Agreement

AbstractThe principles and the realization of an experiment devoted to oscillator strength measurements in the vacuum-ultraviolet by the emission method are briefly presented. The results obtained for the strong multiplets of neutral nitrogen and carbon in the 1200-2000 Å range yield an absolute scale of oscillator strengths in good agreement with the most recent calculations.

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.

Condensation energies for metals on glass and other substrates

1959 ◽  
Vol 252 (1270) ◽  
pp. 418-430 ◽  
Keyword(s):  
Sodium Chloride ◽  
Single Crystal ◽  
Physical Adsorption ◽  
Van Der Waals ◽  
Van Der Waals Forces ◽  
Potassium Bromide ◽  
Binding Energies ◽  
Adhesive Energy ◽  
Good Agreement

Earlier work on condensation phenomena is briefly reviewed, and existing measurements of condensation energies are summarized. Measurements of condensation energies have been made for aluminium, silver and cadmium on glass and for aluminium and silver on single-crystal cleavage surfaces of sodium chloride and potassium bromide. Adhesive energies or binding energies between film and substrate have been calculated in each case. Association energies for nucleation are obtained by difference and shown to be consistent. Results for cadmium show good agreement with earlier work, but results for aluminium do not agree with the earlier results of Rhodin who measured the condensation energies for aluminium on various substrates, obtaining values which suggest chemisorption. These results appear to be too high and a possible explanation is given. It is concluded that the adhesive energy is due to physical adsorption and can be explained in terms of van der Waals forces only.

Furan and Thiophene Analogs of Phenanthrene A Theoretical Study of the Absorption Spectra of Benzodifurans, Benzodithiophenes and Thienobenzofurans

1971 ◽  
Vol 26 (12) ◽  
pp. 1235-1240 ◽  
Author(s):  
L. Klasinc ◽  
J. V. Knop
Keyword(s):  
Absorption Spectra ◽  
Theoretical Study ◽  
Oscillator Strengths ◽  
Electron Transitions ◽  
Good Agreement ◽  
Lcao Mo

The LCAO -MO -SCF -CI method was applied to benzo(1,2-b : 4,3-b′) -difuran and -dithiophene, benzo (2,1-b : 3,4-b′) -difuran and -dithiophene, benzo (1,2-b : 3,4-b′) -difuran and -dithiophene, thieno (2,3-e) benzofuran, thieno (3,2-e) benzofuran, thieno (3,2-g) benzofuran, thieno (2,3-g) benzofuran, benzofuran, benzothiophene and phenanthrene. The calculated π-electron transitions and their oscillator strengths are in good agreement with known absorption spectra. The resemblance of these spectra to the absorption spectra of phenanthrene and phenanthrolines is discussed.

scholarly journals Оптические сечения поглощения и силы осцилляторов двойного донора магния в кремнии

2021 ◽  
Vol 55 (4) ◽  
pp. 299
Author(s):  
Ю.А. Астров ◽  
Л.М. Порцель ◽  
В.Б. Шуман ◽  
А.Н. Лодыгин ◽  
Н.В. Абросимов ◽  
...  
Keyword(s):  
Cross Sections ◽  
Ionization Energy ◽  
Binding Energies ◽  
Oscillator Strengths ◽  
Group V ◽  
Deep Donor ◽  
Hall Effect Measurements ◽  
Substitutional Impurities ◽  
Electron Binding Energies ◽  
Intracenter Transitions

The optical properties of magnesium impurity in silicon, whose atoms at interstitial positions in the lattice are deep double donors with an ionization energy of 107.56 meV in the neutral state, were studied. For optical transitions from the ground state of a neutral center to the excited levels 2p0 and 2p, the absorption cross sections and oscillator strengths were determined. These parameters were calculated from the impurity absorption spectra that were measured at T  K in samples with different magnesium concentrations. The deep donor content in the samples was determined using Hall effect measurements in the temperature range 78–300 K. The obtained characteristics of intracenter transitions in magnesium were compared with the corresponding literature data for shallow Group V donors in silicon, which are substitutional impurities. It was found that the optical characteristics of the investigated transitions in magnesium are consistent with the dependences of the corresponding parameters on the ionization energy for shallow donors, extrapolated to the region of larger electron binding energies.

Partition of tert-dodecyl mercaptan in systems containing styrene, polystyrene, and polybutadiene. Its effect on the macromolecular characteristics of high-impact poly styrene

e-Polymers ◽  
2007 ◽  
Vol 7 (1) ◽  
Author(s):  
Natalia Casís ◽  
Carla Vanesa Luciani ◽  
Diana Alejandra Estenoz ◽  
Marisa Martinelli ◽  
Miriam Strumia ◽  
...  
Keyword(s):  
Total Concentration ◽  
Strong Dependence ◽  
Monomer Conversion ◽  
Theoretical Work ◽  
High Impact ◽  
Proton Nuclear Magnetic Resonance ◽  
Molecular Weights ◽  
H Nmr ◽  
Dodecyl Mercaptan ◽  
Good Agreement

AbstractThis work investigates the distribution between phases of tert-dodecyl mercaptan (t-DDM) in systems containing styrene (St), polystyrene (PS), and polybutadiene (PB) with the aim of studying its effect on the molecular macrostructure of High-Impact Polystyrene (HIPS) produced via the bulk process. Experimental work involved the study of several St/PS/PB/t-DDM blends, and of 2 polymerizations of St in presence of PB (with and without t-DDM). Blends were prepared with increasing PS/St ratios to emulate monomer conversions of 7, 9, 11, 13, and 15%, employing 2 base PSs of different molar masses, and several total concentrations of t-DDM. Measurements by Proton Nuclear Magnetic Resonance (1H NMR) indicate that t-DDM is almost evenly distributed between the phases at room temperature. In addition, for samples taken along the 2 investigated polymerizations, monomer conversion, grafting efficiency, and free PS molecular weights were measured. Theoretical work involved first to model the species partitions through the Flory-Huggins theory [1]; and then, to combine such partition model with a polymerization model extended from that by Casís et al. [2]. Theoretical estimations were in good agreement with experimental determinations. Simulations suggest that t-DDM partition coefficients exhibit a weak dependence with temperature, but a strong dependence with its total concentration. Also, the combined partition/polymerization model indicates that the free PS contained in the occlusion regions exhibits lower molecular weights than that in the continuous matrix.

scholarly journals Current Status and Developments of the Atomic Database on Rare-Earths at Mons University (DREAM)

Atoms ◽  
2020 ◽  
Vol 8 (2) ◽  
pp. 18 ◽  
Author(s):  
Pascal Quinet ◽  
Patrick Palmeri
Keyword(s):  
Rare Earths ◽  
Spectral Lines ◽  
Oscillator Strengths ◽  
Current Status ◽  
Time Resolved ◽  
Hartree Fock ◽  
Lanthanide Atoms ◽  
Experimental Values ◽  
Theoretical Results ◽  
Good Agreement

The main purpose of the Database on Rare Earths At Mons University (DREAM) is to provide the scientific community with updated spectroscopic parameters related to lanthanide atoms (Z = 57–71) in their lowest ionization stages. The radiative parameters (oscillator strengths and transitions probabilities) listed in the database have been obtained over the past 20 years by the Atomic Physics and Astrophysics group of Mons University, Belgium, thanks to a systematic and extensive use of the pseudo-relativistic Hartree-Fock (HFR) method modified for taking core-polarization and core-penetration effects into account. Most of these theoretical results have been validated by the good agreement obtained when comparing computed radiative lifetimes and accurate experimental values measured by the time-resolved laser-induced fluorescence technique. In the present paper, we report on the current status and developments of the database that gathers radiative parameters for more than 72,000 spectral lines in neutral, singly-, doubly-, and triply-ionized lanthanides.

scholarly journals The Electron Impact Ionization Cross Sections of Methanol, Ethanol and 1-Propanol

Atoms ◽  
2019 ◽  
Vol 7 (3) ◽  
pp. 60 ◽  
Author(s):  
Yogesh Kumar ◽  
Manoj Kumar ◽  
Sachin Kumar ◽  
Rajeev Kumar
Keyword(s):  
Electron Impact ◽  
Cross Sections ◽  
Impact Ionization ◽  
Experimental Results ◽  
Oscillator Strengths ◽  
Ionization Cross ◽  
Total Ionization ◽  
Plane Wave Born Approximation ◽  
Ionization Cross Sections ◽  
Good Agreement

In the present investigation, the plane-wave Born approximation was employed to calculate the total ionization cross sections by electron impact of methanol, ethanol and 1-propanol from the threshold of ionization to 10 MeV. This method requires continuum generalized oscillator strengths (CGOSs). The two different semi-phenomenological expressions of CGOS, given by Mayol and Salvat and Weizsacker and Williams, along with approximated form of the continuum optical oscillator strength (COOS) by Khare et al. were used. Furthermore, the average of the above two CGOSs was also used. The calculated ionization cross sections were compared to the available previous theoretical results and experimental data. Out of three CGOSs, the present results with the average CGOS were found in good agreement with the available experimental results for all the considered molecules. Collision parameters CRP were also calculated from 0.1 to 100 MeV and the calculations were found to be in excellent agreement with the experimental results of Reike and Prepejchal.

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