Relationship between the Auger parameter and the ground state valence charge of the core‐ionized atom: The case of Cu(I) and Cu (II) compounds

2019 ◽  
Vol 51 (13) ◽  
pp. 1359-1370 ◽  
Author(s):  
Giuliano Moretti ◽  
Horst P. Beck
Keyword(s):  
Ground State ◽  
Auger Parameter ◽  
The Core

A MICROSCOPIC HYPER-SPHERICAL MODEL: APPLICATION TO 6He

2008 ◽  
Vol 17 (10) ◽  
pp. 2374-2378 ◽  
Author(s):  
I. BRIDA ◽  
F. M. NUNES
Keyword(s):  
Ground State ◽  
Cluster Model ◽  
Spherical Model ◽  
Theoretical Models ◽  
Halo Nuclei ◽  
Asymptotic Region ◽  
Neutron Halo ◽  
Long Distance ◽  
The Core ◽  
First Results

We have developed a microscopic cluster model for two-neutron halo nuclei with special attention paid to long distance correlations between the core and the valence neutrons. The emphasis put on a good treatment of the asymptotic region is necessary for nuclear reaction calculations involving these nuclei. In this contribution, we present the first results of our model applied to the ground state of 6 He bound by an effective central Minnesota N-N interaction, and compare with experiment and other theoretical models.

Effects of the isoscalar and isovector interaction on the ground-state magnetic moments of odd-mass 137–145Ce nuclei

2019 ◽  
Vol 97 (11) ◽  
pp. 1187-1190
Author(s):  
H. Yakut ◽  
E. Tabar ◽  
G. Hoşgör
Keyword(s):  
Ground State ◽  
Magnetic Moments ◽  
The Other ◽  
Spin Interaction ◽  
Nuclear Model ◽  
Isotopic Chain ◽  
Core Polarization ◽  
Polarization Effects ◽  
The Core

A systematic study of the magnetic properties of deformed odd-neutron 137–145Ce isotopes using the microscopic quasiparticle phonon nuclear model (QPNM) has been presented. The QPNM includes residual spin–spin interaction in both isoscalar and isovector channels. The analysis shows that in the isoscalar channel contributions to the magnetic moment coming from the neutron and proton systems practically cancel out each other. On the other hand, in the isovector channel, the coherent contribution coming from the quasiparticle–phonon interactions leads to a spin polarization (core polarization), which is important for determination of the quenched spin gyromagnetic factors (gs). The quenched spin gyromagnetic factors so called [Formula: see text] have been found to range from [Formula: see text] to [Formula: see text] in the odd-mass 137–145Ce isotopic chain, which is similar to its phenomenological value ([Formula: see text] between [Formula: see text] and [Formula: see text]). By taking into consideration the core polarization effects, the available experimental data are satisfactorily reproduced with an accuracy of 0.01μN–0.1μN.

CORE-HOLE EFFECT IN THE Ce L3 X-RAY ABSORPTION SPECTRA OF CeO2 AND CeFe2: NEW EXAMINATION BY USING RESONANT X-RAY EMISSION SPECTROSCOPY

2013 ◽  
Vol 27 (16) ◽  
pp. 1330012 ◽  
Author(s):  
A. KOTANI
Keyword(s):  
Absorption Spectra ◽  
Ground State ◽  
Theoretical Calculations ◽  
Emission Spectra ◽  
Core Hole ◽  
Final State ◽  
X Ray ◽  
The Core ◽  
X Ray Absorption ◽  
Hole Effect

We consider two different resonant X-ray emission spectra for Ce compounds: Ce 3d to 2p X-ray emission (denoted by 3d-RXES) and valence to 2p X-ray emission (v-RXES), both of which follow the Ce 2p to 5d resonant excitation. We propose that the comparison of the 3d- and v-RXES spectra is a new powerful method of directly detecting the core-hole effect in the final state of Ce L 3 X-ray absorption spectra (XAS). We applied this method to recent experimental RXES spectra for CeO 2 and CeFe 2, and showed unambiguously that the core-hole effect should be essential in the XAS of both materials. This result is confirmed by theoretical calculations, which reproduce well the experimental RXES and XAS spectra. We conclude that the ground state of CeO 2 is in the mixed state of 4f0 and [Formula: see text] configurations, where [Formula: see text] is a ligand hole, instead of a pure 4f0 configuration which was proposed recently by first-principles energy band calculations. Also, we conclude that the double peaks observed in L 3 XAS of CeFe 2 are caused by the 4f0 and 4f1 configurations, which are mixed in the ground state but separated in energy by the large core-hole potential in the final state of XAS.

HIGH-RESOLUTION HYPERNUCLEAR SPECTROSCOPY ELECTRON SCATTERING AT JLab, HALL A

2010 ◽  
Vol 19 (12) ◽  
pp. 2487-2496 ◽  
Author(s):  
◽  
F. Garibaldi ◽  
E. Cisbani ◽  
F. Cusanno ◽  
S. Frullani ◽  
...  
Keyword(s):  
Electron Beam ◽  
High Resolution ◽  
Energy Resolution ◽  
Electron Scattering ◽  
Ground State ◽  
Missing Energy ◽  
High Quality ◽  
The Core ◽  
Final Data ◽  
First Time

The characteristics of the Jefferson LAB electron beam, together with those of the experimental equipments, offer a unique opportunity to study hypernuclear spectroscopy via electromagnetic induced reactions. Experiment 94-107 started a systematic study on 1p-shell targets, 12 C , 9 Be and 16 O . We present the results from 12 C , 16 O and very preliminary results from 9 Be . For 12 C for the first time measurable strength in the core-excited part of the spectrum between the ground state and the pΛ state was shown in [Formula: see text] for the first time. A high-quality 16Λ N spectrum was produced for the first time with sub-MeV Energy resolution. A very precise B Λ value for 16Λ N , calibrated against the elementary ( e , e ′ K +) reaction on hydrogen, has also been obtained. Final data on 9 Be will be available soon. The missing energy resolution is the best ever obtained in hypernuclear production experiments.

Density functional theory is straying from the path toward the exact functional

Science ◽  
2017 ◽  
Vol 355 (6320) ◽  
pp. 49-52 ◽  
Author(s):  
Michael G. Medvedev ◽  
Ivan S. Bushmarinov ◽  
Jianwei Sun ◽  
John P. Perdew ◽  
Konstantin A. Lyssenko
Keyword(s):  
Density Functional Theory ◽  
Density Distribution ◽  
Ground State ◽  
Electron Density Distribution ◽  
Density Functional ◽  
Electron System ◽  
The Other ◽  
Functional Theory ◽  
The Core ◽  
Exact Density

The theorems at the core of density functional theory (DFT) state that the energy of a many-electron system in its ground state is fully defined by its electron density distribution. This connection is made via the exact functional for the energy, which minimizes at the exact density. For years, DFT development focused on energies, implicitly assuming that functionals producing better energies become better approximations of the exact functional. We examined the other side of the coin: the energy-minimizing electron densities for atomic species, as produced by 128 historical and modern DFT functionals. We found that these densities became closer to the exact ones, reflecting theoretical advances, until the early 2000s, when this trend was reversed by unconstrained functionals sacrificing physical rigor for the flexibility of empirical fitting.

K-shell photoionization of Li, Be+ and B2+

2016 ◽  
Vol 30 (15) ◽  
pp. 1650204 ◽  
Author(s):  
Jun Li ◽  
Jian Dang Liu ◽  
Song Bin Zhang ◽  
Bang Jiao Ye
Keyword(s):  
High Resolution ◽  
Light Source ◽  
Cross Sections ◽  
Ground State ◽  
Matrix Method ◽  
Theoretical Calculations ◽  
Metastable States ◽  
The Core ◽  
Advanced Light Source ◽  
State Formula

K-shell photoionization (PI) of Li, Be[Formula: see text] and B[Formula: see text] from ground state [Formula: see text] have been studied by using the [Formula: see text]-matrix method with pseudostates. The K-shell PI process is featured with the contributions from the core-excited metastable states or dominated by the Auger states 2Po. The resonant parameters of the Auger states 2Po and the PI cross-sections have been calculated and compared with the available experimental and theoretical works. Our results agree very well with that of the published works. It is worth noting that compared with previous theoretical calculations, our results of B[Formula: see text] show better agreements with the latest high-resolution advanced light source measurements [A. Müller et al., J. Phys. B 43 (2010) 135602].

Theoretial studies of some nonbenzenoid hydrocarbons. III. Acenaphthylene, fluoranthene, and related compounds

1976 ◽  
Vol 54 (20) ◽  
pp. 3227-3233 ◽  
Author(s):  
Archana DasGupta ◽  
Nanda K. DasGupta
Keyword(s):  
Ground State ◽  
Good Accuracy ◽  
Resonance Energy ◽  
Resonance Integral ◽  
Benzene Nucleus ◽  
The Core ◽  
Ground State Properties ◽  
Resonance Stabilization ◽  
Semi Empirical ◽  
Related Compounds

The molecules acenaphthylene, pyracylene, fluoranthene, acefluoranthylene, and indeno[1,2,3-cd]fluoranthene have been studied using the Pariser–Parr–Pople semi-empirical SCF MO method with the core resonance integral value developed by Lo and Whitehead and Dewar etal. It has been found that with this core resonance integral value developed for the prediction of ground state properties, π* ← π spectral transitions can also be predicted with reasonably good accuracy and the results are also compared with those calculated by using the core resonance integral value proposed by Yamaguchi etal. The resonance stabilization of acefluoranthylene and indeno[1,2,3-cd]fluoranthene has been studied. The attachment of a vinyl linkage at the 1,8 centres of naphthalene, or similar attachment to anthracene and phenanthrene, reduces the resonance energy below that of the parent compounds. The resonance stabilization has been predicted for aceanthrylene and acephenanthrylene.All the molecules studied here have acenaphthylene moiety and it would be interesting to see whether there is any similarity in properties between acenaphthylene and other molecules or how the properties change with the introduction of benzene nucleus or ethylinic linkage or both in acenaphthylene moiety.

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