scholarly journals Luminescence, Chiroptical, Magnetic and Ab-Initio Crystal-Field Characterizations of an Enantiopure Helicoidal Yb(III) Complex: The Van Vleck Rennaissance

2020 ◽  
Author(s):  
Frédéric Gendron ◽  
Sebastiano Di Pietro ◽  
Laura Abad Galan ◽  
François Riobé ◽  
Virginie Placide ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
High Resolution ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Crystal Field ◽  
Chiroptical Properties ◽  
Spectroscopic Measurements ◽  
Combined Use ◽  
Van Vleck

<p>The electronic structure of a chiral Yb(III)-based complex is fully determined by taking advantage of experimental magnetic, luminescence, and chiroptical characterizations in combination with ab-initio wavefunction calculations. The combined use of these techniques allows determining with high resolution the electronic structure diagram as well as the nature of the different states involved in the magnetic and chiroptical properties of the investigated complex. The different crystal-field pictures deduced from spectroscopic measurements are re-conciliated in light of the magnetic properties and ab-initio results in the frame of the van Vleck initial vision. Advanced ab-initio calculations demonstrate that global chiroptical spectra correspond to the sum of intricated transitions with similar or opposite polarizations.</p>

scholarly journals Luminescence, Chiroptical, Magnetic and Ab-Initio Crystal-Field Characterizations of an Enantiopure Helicoidal Yb(III) Complex: The Van Vleck Rennaissance

2020 ◽  
Author(s):  
Frédéric Gendron ◽  
Sebastiano Di Pietro ◽  
Laura Abad Galan ◽  
François Riobé ◽  
Virginie Placide ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
High Resolution ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Crystal Field ◽  
Chiroptical Properties ◽  
Spectroscopic Measurements ◽  
Combined Use ◽  
Van Vleck

<p>The electronic structure of a chiral Yb(III)-based complex is fully determined by taking advantage of experimental magnetic, luminescence, and chiroptical characterizations in combination with ab-initio wavefunction calculations. The combined use of these techniques allows determining with high resolution the electronic structure diagram as well as the nature of the different states involved in the magnetic and chiroptical properties of the investigated complex. The different crystal-field pictures deduced from spectroscopic measurements are re-conciliated in light of the magnetic properties and ab-initio results in the frame of the van Vleck initial vision. Advanced ab-initio calculations demonstrate that global chiroptical spectra correspond to the sum of intricated transitions with similar or opposite polarizations.</p>

Geometric and electronic structure and magnetic properties of Fe–Au nanoalloys: insights from ab initio calculations

2015 ◽  
Vol 17 (42) ◽  
pp. 28177-28185 ◽  
Author(s):  
Sampyo Hong ◽  
Talat S. Rahman
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Magnetic Moment ◽  
Au Nanoparticles

Fe–Au nanoparticles maintain almost a constant magnetic moment of ∼2.8 μB, which is 27% enhancement from the bulk value.

Modeling the electronic states and magnetic properties derived from the f1 configuration in lanthanocene and actinocene compounds

2017 ◽  
Vol 46 (14) ◽  
pp. 4834-4843 ◽  
Author(s):  
Eduardo Solis-Céspedes ◽  
Dayán Páez-Hernández
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Ab Initio ◽  
Crystal Field ◽  
Axial Symmetry ◽  
Electronic States ◽  
Theoretical Methods ◽  
Wavefunction Methods

The electronic structure and magnetic properties of a series of Kramers ions with f1 configuration in axial symmetry have been analyzed with a combination of theoretical methods: ab initio relativistic wavefunction methods as well as a crystal-field (CF) model with parameters extracted from the ab initio calculations.

scholarly journals Configuration-averaged 4f orbitals in ab initio calculations of low-lying crystal field levels in lanthanide(iii) complexes

2016 ◽  
Vol 18 (23) ◽  
pp. 15807-15814 ◽  
Author(s):  
Willem Van den Heuvel ◽  
Simone Calvello ◽  
Alessandro Soncini
Keyword(s):  
Magnetic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Crystal Field ◽  
Lanthanide Complexes

We propose an ab initio method that simplifies the CASSCF/RASSI–SO approach for crystal field levels and magnetic properties of lanthanide complexes.

Electronic Structure of AC-Clusters and High-Resolution Xray Spectra of Actinides in Solids

2006 ◽  
Vol 986 ◽  
Author(s):  
Nicolay Alex Kulagin
Keyword(s):  
Electronic Structure ◽  
High Resolution ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic State ◽  
Rare Earths ◽  
X Ray ◽  
Unstable Nuclei ◽  
Analysis Of Results ◽  
Theoretical Results

AbstractAb initio calculations using SCF approach for and analysis of results of investigation of the electronic structure of the clusters RA+n:[L]k with rare earths or actinides were carried out for the clusters in solids and liquids. Theoretical results for the electronic structure, radial integrals and energy of X- ray lines are presented for AC ions with unoccupied 5f-shell in the clusters in oxides, chlorides and fluorides environment. Possibility of collaps of nf-shell for the separate clusters and identification of electronic state of ions with unstable nuclei, are discussed, too.

scholarly journals Electronic Structure and Magnetic Properties of Ce5CuPb3Based on Ab Initio Calculations

2012 ◽  
Vol 121 (5-6) ◽  
pp. 1182-1184
Author(s):  
M. Werwiński ◽  
A. Szajek ◽  
P. Leśniak ◽  
W.L. Malinowski ◽  
M. Stasiak
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Ab Initio
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