scholarly journals np-Pair Correlations in the Isovector Pairing Model

Symmetry ◽  
2021 ◽  
Vol 13 (8) ◽  
pp. 1405
Author(s):  
Feng Pan ◽  
Yingwen He ◽  
Lianrong Dai ◽  
Chong Qi ◽  
Jerry P. Draayer
Keyword(s):  
Binding Energy ◽  
Occupation Number ◽  
Mean Field ◽  
Energy Difference ◽  
Binding Energies ◽  
Pair Correlations ◽  
Isospin Symmetry Breaking ◽  
Pairing Model ◽  
Proton Pairing ◽  
Spin Basis

A diagonalization scheme for the shell model mean-field plus isovector pairing Hamiltonian in the O(5) tensor product basis of the quasi-spin SUΛ(2) ⊗ SUI(2) chain is proposed. The advantage of the diagonalization scheme lies in the fact that not only can the isospin-conserved, charge-independent isovector pairing interaction be analyzed, but also the isospin symmetry breaking cases. More importantly, the number operator of the np-pairs can be realized in this neutron and proton quasi-spin basis, with which the np-pair occupation number and its fluctuation at the J = 0+ ground state of the model can be evaluated. As examples of the application, binding energies and low-lying J = 0+ excited states of the even–even and odd–odd N∼Z ds-shell nuclei are fit in the model with the charge-independent approximation, from which the neutron–proton pairing contribution to the binding energy in the ds-shell nuclei is estimated. It is observed that the decrease in the double binding-energy difference for the odd–odd nuclei is mainly due to the symmetry energy and Wigner energy contribution to the binding energy that alter the pairing staggering patten. The np-pair amplitudes in the np-pair stripping or picking-up process of these N = Z nuclei are also calculated.

Probing Intramolecular Interaction of Stereoisomers Using Computational Spectroscopy

2020 ◽  
Vol 73 (8) ◽  
pp. 813
Author(s):  
Feng Wang ◽  
Shawkat Islam ◽  
Frederick Backler
Keyword(s):  
Hydrogen Bonding ◽  
Binding Energy ◽  
Gas Phase ◽  
Intramolecular Interaction ◽  
Dipole Moments ◽  
Energy Difference ◽  
Binding Energies ◽  
Intramolecular Interactions ◽  
Computational Spectroscopy ◽  
Ionic States

Several model stereoisomers such as ferrocene (Fc), methoxyphenol, and furfural conformers are discussed. It was discovered that the Fc IR spectroscopic band(s) below 500cm−1 serve as fingerprints for eclipsed (splitting 17 (471–488)cm−1) and staggered Fc (splitting is ~2 (459–461)cm−1) in the gas phase. It is revealed that in the gas phase the dominance of the eclipsed Fc (D5h) at very low temperatures changes to a mixture of both eclipsed and staggered Fc when the temperature increases. However, in solvents such as CCl4, eclipsed Fc dominates at room temperature (300K) due to the additional solvation energy. Intramolecular interactions of organic model compounds such as methoxyphenols (guaiacol (GUA) and mequinol (MEQ)) and furfural, ionization energies such as the carbon 1s (core C1s), as well as valence binding energy spectra serve this purpose well. Hydrogen bonding alters the C1s binding energies of the methoxy carbon (C(7)) of anti-syn and anti-gauche conformers of GUA to 292.65 and 291.91eV, respectively. The trans and cis MEQ conformers, on the other hand, are nearly energy degenerate, whereas their dipole moments are significantly different: 2.66 Debye for cis and 0.63 Debye for trans-MEQ. Moreover, it is found that rotation around the Cring–OH and the Cring–OCH3 bonds differ in energy barrier height by ~0.50 kcal⋅mol−1. The Dyson orbital momentum profiles of the most different ionic states, 25a′ (0.35eV) and 3a′ (−0.33eV), between cis and trans-MEQ in outer valence space (which is measurable using electron momentum spectroscopy (EMS)), exhibit quantitative differences. Finally, the molecular switch from trans and cis-furfural engages with a small energy difference of 0.74 kcal mol−1, however, at the calculated C(3)(–H⋅⋅⋅O=C) site the C1s binding energy difference is 0.105eV (2.42 kcal mol−1) and the NMR chemical shift of the same carbon site is also significant; 7.58ppm from cis-furfural without hydrogen bonding.

scholarly journals The binding energies of very light nuclei

1947 ◽  
Vol 191 (1024) ◽  
pp. 61-82 ◽  
Keyword(s):  
Binding Energy ◽  
Cosmic Ray ◽  
Energy Difference ◽  
Binding Energies ◽  
Fair Agreement ◽  
Light Nuclei ◽  
Meson Mass ◽  
Triplet States ◽  
Many Body ◽  
Static Interaction

The static interaction of the Møller-Rosenfeld theory is used to calculate approximately the binding energies of the nuclei H 2 , H 3 , He 3 and He 4 . The value of the meson mass and of the two other parameters available in the theory are determined from a comparison with the observed binding energies of the H 3 nucleus and of the singlet and triplet states of the deuteron. The meson mass so determined is between 210 and 220 electron masses which is in fair agreement with cosmic-ray measurements. The binding energy of He 3 calculated from the energy difference H 3 – He 3 is also found to be in fair agreement with the observed value. The theoretical binding energy of He 4 is less than half the observed value, and it is suggested that in this nucleus there exists an additional many-body interaction.

DYNAMICS OF DEEPLY BOUND ${\bar K}$ STATES

2007 ◽  
Vol 22 (02n03) ◽  
pp. 633-636 ◽  
Author(s):  
JIŘI MAREŠ ◽  
ELIAHU FRIEDMAN ◽  
AVRAHAM GAL
Keyword(s):  
Binding Energy ◽  
Mean Field ◽  
Binding Energies ◽  
Light Nuclei ◽  
Nucleus Interaction ◽  
Core Nucleus ◽  
Relativistic Mean Field ◽  
The Core ◽  
Wide Range ◽  
Rmf Model

Dynamical effects for [Formula: see text] deeply bound nuclear states are explored within a relativistic mean field (RMF) model. Varying the strength of [Formula: see text] - nucleus interaction, we cover a wide range of binding energies in order to evaluate the corresponding widths. A lower limit [Formula: see text] is placed on the width expected for binding energy in the range of [Formula: see text]. Substantial polarization of the core nucleus is found in light nuclei. We discuss the results of the FINUDA experiment at DAΦNE which presented evidence for deeply bound K- pp states in Li and 12 C .

BINDING ENERGY OF ACCEPTORS IN SEMIMAGNETIC QUANTUM DOTS

2006 ◽  
Vol 05 (01) ◽  
pp. 173-181 ◽  
Author(s):  
A. JOHN PETER
Keyword(s):  
Quantum Dots ◽  
Binding Energy ◽  
Bound States ◽  
Mean Field Theory ◽  
Mean Field ◽  
Binding Energies ◽  
Mass Approximation ◽  
Variational Calculations ◽  
Shallow Acceptors ◽  
Peak Value

The binding energies of shallow acceptors in Cd 1-x in Mn x in Te/ Cd 1-x out Mn x out Te quantum dots are calculated in the presence of external magnetic fields. Variational calculations are performed within effective mass approximation. The results show that the impurity binding energy (i) increases with the reduction in dot sizes, (ii) decreases with the magnetic field is increased for a given dot, and (iii) reaches a peak value as the dot radius decreases and then diminishes to a limiting value corresponding to the radius for which there are no bound states in the quantum dot. Spin polaronic shifts are estimated with the acceptor envelope function using a mean field theory. These results are compared with the existing literatures.

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.

RELATIVISTIC MEAN FIELD THEORETICAL FOUNDATION OF THE DROPLET MODEL FOR NUCLEI

2002 ◽  
Vol 11 (01) ◽  
pp. 55-65 ◽  
Author(s):  
CHUN-YUAN GAO ◽  
QI-REN ZHANG
Keyword(s):  
Mass Formula ◽  
Energy Surface ◽  
Theoretical Foundation ◽  
Mean Field Theory ◽  
Mean Field ◽  
Binding Energies ◽  
Droplet Model ◽  
Relativistic Mean Field ◽  
Theoretical Foundations ◽  
Type Mass

The binding energies per-nucleon for 1654 nuclei, whose mass numbers range from 16 to 263 and charge numbers range from 8 to 106, are calculated by the relativistic mean field theory, with finite nucleon size effect being taken into account. The calculated energy surface goes through the middle of experimental points, and the root mean square deviation for the binding energies per-nucleon is 0.08163 MeV. The numerical results may be well simulated by a droplet model type mass formula. The droplet model is therefore put on the relativistic mean field theoretical foundations.

Origin of the Ba core-level binding-energy difference between tetragonal and orthorhombicYBa2Cu3O7−δ

1991 ◽  
Vol 43 (4) ◽  
pp. 3695-3698 ◽  
Author(s):  
F. Parmigiani ◽  
G. Pacchioni ◽  
C. R. Brundle ◽  
D. E. Fowler ◽  
P. S. Bagus
Keyword(s):  
Binding Energy ◽  
Energy Difference ◽  
Core Level ◽  
Binding Energy Difference ◽  
Core Level Binding Energy

Interfacial Adhesion of Cu to Self-Assembled Monolayers on SiO2

2001 ◽  
Vol 695 ◽  
Author(s):  
G. Cui ◽  
M. Lane ◽  
K. Vijayamohanan ◽  
G. Ramanath
Keyword(s):  
Binding Energy ◽  
Photoelectron Spectroscopy ◽  
Interfacial Adhesion ◽  
Adhesion Energy ◽  
Binding Energies ◽  
Self Assembled Monolayers ◽  
Chemical Binding ◽  
Barrier Materials ◽  
Assembled Monolayers ◽  
Self Assembled

ABSTRACTAs the critical feature size in microelectronic devices continues to decrease below 100 nm, new barrier materials of > 5 nm thickness are required. Recently we have shown that self-assembled monolayers (SAMs) are attractive candidates that inhibit Cu diffusion into SiO2. For SAMs to be used as barriers in real applications, however, they must also promote adhesion at the Cu/dielectric interfaces. Here, we report preliminary quantitative measurements of interfacial adhesion energy and chemical binding energy of Cu/SiO2 interfaces treated with nitrogen-terminated SAMs. Amine-containing SAMs show a ~10% higher adhesion energy with Cu, while interfaces with Cu-pyridine bonds actually show degraded adhesion, when compared with that of the reference Cu/SiN interface. However, X-ray photoelectron spectroscopy (XPS) measurements show that Cu-pyridine and Cu-amine interactions have a factor-of-four higher binding energy than that of Cu-N bonds at Cu/SiN interfaces. The lack of correlation between adhesion and chemical binding energies is most likely due to incomplete coverage of SAMs.

The binding energies of atomic nuclei III. Nuclear forces and the ground state of oxygen 16

1959 ◽  
Vol 253 (1273) ◽  
pp. 186-198 ◽  
Keyword(s):  
Binding Energy ◽  
Electron Scattering ◽  
Ground State ◽  
Binding Energies ◽  
Wave Functions ◽  
Unperturbed System ◽  
Core Radius ◽  
Nuclear Forces ◽  
Potential Core ◽  
Atomic Nuclei

The r. m. s. radius and the binding energy of oxygen 16 are calculated for several different internueleon potentials. These potentials all fit the low-energy data for two nucleons, they have hard cores of differing radii, and they include the Gammel-Thaler potential (core radius 0·4 fermi). The calculated r. m. s. radii range from 1·5 f for a potential with core radius 0·2 f to 2·0 f for a core radius 0·6 f. The value obtained from electron scattering experiments is 2·65 f. The calculated binding energies range from 256 MeV for a core radius 0·2 f to 118 MeV for core 0·5 f. The experimental value of binding energy is 127·3 MeV. The 25% discrepancy in the calculated r. m. s. radius may be due to the limitations of harmonic oscillator wave functions used in the unperturbed system.

scholarly journals Combinatorial Library Designing and Virtual Screening of Cryptolepine Derivatives against Topoisomerase II by Molecular Docking

2020 ◽  
Author(s):  
Maria ◽  
Zahid Khan
Keyword(s):  
Molecular Docking ◽  
Cell Division ◽  
Binding Energy ◽  
Cancer Cells ◽  
Anticancer Agents ◽  
Combinatorial Library ◽  
Topoisomerase Ii ◽  
Computational Study ◽  
Binding Energies ◽  
Potential Inhibitors

AbstractComputational approaches have emerging role for designing potential inhibitors against topoisomerase 2 for treatment of cancer. TOP2A plays a key role in DNA replication before cell division and thus facilitates the growth of cells. This function of TOP2A can be suppressed by targeting with potential inhibitors in cancer cells to stop the uncontrolled cell division. Among potential inhibitors cryptolepine is more selective and has the ability to intercalate into DNA, effectively block TOP2A and cease cell division in cancer cells. However, cryptolepine is non-specific and have low affinity, therefore, a combinatorial library was designed and virtually screened for identification of its derivatives with greater TOP2A binding affinities.A combinatorial library of 31114 derivatives of cryptolepine was formed and the library was virtually screened by molecular docking to predict the molecular interactions between cryptolepine derivatives and TOP2A taking cryptolepine as standard. The overall screening and docking approach explored all the binding poses of cryptolepine for TOP2A to calculate binding energy. The compounds are given database number 8618, 907, 147, 16755, and 8186 scored lowest binding energies of −9.88kcal/mol, −9.76kcal/mol, −9.75kcal/mol, −9.73kcal/mol, and −9.72kcal/mol respectively and highest binding affinity while cryptolepine binding energy is −6.09kcal/mol. The good binding interactions of the derivatives showed that they can be used as potent TOP2A inhibitors and act as more effective anticancer agents than cryptolepine itself. The interactions of derivatives with different amino acid residues were also observed. A comprehensive understanding of the interactions of proposed derivatives with TOP2A helped for searching more novel and potent drug-like molecules for anticancer therapy. This Computational study suggests useful references to understand inhibition mechanisms that will help in the modification of TOP2A inhibitors.

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