scholarly journals Derivation of Lanthanide Series Crystal Field Parameters From First Principles

2019 ◽  
Vol 25 (66) ◽  
pp. 15112-15122 ◽  
Author(s):  
Julie Jung ◽  
M. Ashraful Islam ◽  
Vincent L. Pecoraro ◽  
Talal Mallah ◽  
Claude Berthon ◽  
...  
Keyword(s):  
Crystal Field ◽  
First Principles ◽  
Lanthanide Series ◽  
Crystal Field Parameters

scholarly journals Crystallographic structure and crystal field parameters in the [AnIV(DPA)3]2− series, An = Th, U, Np, Pu

2020 ◽  
Vol 22 (25) ◽  
pp. 14293-14308
Author(s):  
Matthieu Autillo ◽  
Md. Ashraful Islam ◽  
Julie Jung ◽  
Julien Pilmé ◽  
Nicolas Galland ◽  
...  
Keyword(s):  
Crystal Field ◽  
Vibrational Spectroscopy ◽  
First Principles ◽  
Crystallographic Structure ◽  
First Principles Calculations ◽  
Crystal Field Parameters

The [AnIV(DPA)3]2− series with An = Th, U, Np, Pu has been synthesized and characterized using SC-XRD, vibrational spectroscopy, and first principles calculations.

An Intuitive Method for the Determination of Crystal-Field Parameters in Laser Crystals

1993 ◽  
Vol 329 ◽  
Author(s):  
Frederick G. Anderson ◽  
H. Weidner ◽  
P. L. Summers ◽  
R. E. Peale ◽  
B. H. T. Chai
Keyword(s):  
Crystal Field ◽  
Irreducible Representations ◽  
Laser Crystals ◽  
Intuitive Method ◽  
Crystal Field Parameters ◽  
Intuitive Interpretation

AbstractExpanding the crystal field in terms of operators that transform as the irreducible representations of the Td group leads to an intuitive interpretation of the crystal-field parameters. We apply this method to the crystal field experienced by Nd3+ dopants in the laser crystals YLiF4, YVO4, and KLiYF5.

Ground configuration splitting in UCl5

1977 ◽  
Vol 55 (10) ◽  
pp. 937-942 ◽  
Author(s):  
A. F. Leung ◽  
Ying-Ming Poon
Keyword(s):  
Crystal Field ◽  
Energy Levels ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Coupling Constant ◽  
Point Charge Model ◽  
X Ray Crystallography ◽  
Charge Model ◽  
Crystal Field Parameters

The absorption spectra of UCl5 single crystal were observed in the region between 0.6 and 2.4 μm at room, 77, and 4.2 K temperatures. Five pure electronic transitions were assigned at 11 665, 9772, 8950, 6643, and 4300 cm−1. The energy levels associated with these transitions were identified as the splittings of the 5f1 ground configuration under the influence of the spin–orbit coupling and a crystal field of C2v symmetry. The number of crystal field parameters was reduced by assuming the point-charge model where the positions of the ions were determined by X-ray crystallography. Then, the crystal field parameters and the spin–orbit coupling constant were calculated to be [Formula: see text],[Formula: see text], [Formula: see text], and ξ = 1760 cm−1. The vibronic analysis showed that the 90, 200, and 320 cm−1 modes were similar to the T2u(v6), T1u(v4), and T1u(v3) of an UCl6− octahedron, respectively.

Studies of local structures for Cu2+ centers in M2Zn(SO4)2·6H2O (M = NH4 and Rb) crystals

2021 ◽  
Vol 76 (4) ◽  
pp. 299-304
Author(s):  
Fu Chen ◽  
Jian-Rong Yang ◽  
Zi-Fa Zhou
Keyword(s):  
Crystal Field ◽  
Elongation Ratio ◽  
Paramagnetic Resonance ◽  
Local Structures ◽  
Epr Parameters ◽  
Structure Constants ◽  
Crystal Field Parameters ◽  
Electron Paramagnetic ◽  
Theoretical Results ◽  
Good Agreement

Abstract The electron paramagnetic resonance (EPR) parameters (g factor g i , and hyperfine structure constants A i , with i = x, y, z) and local structures for Cu2+ centers in M2Zn(SO4)2·6H2O (M = NH4 and Rb) are theoretically investigated using the high order perturbation formulas of these EPR parameters for a 3d 9 ion under orthorhombically elongated octahedra. In the calculations, contribution to these EPR parameters due to the admixture of d-orbitals in the ground state wave function of the Cu2+ ion are taken into account based on the cluster approach, and the required crystal-field parameters are estimated from the superposition model which enables correlation of the crystal-field parameters and hence the studied EPR parameters with the local structures of the Cu2+ centers. Based on the calculations, the Cu–H2O bonds are found to suffer the axial elongation ratio δ of about 3 and 2.9% along the z-axis, meanwhile, the planar bond lengths may experience variation ratio τ (≈3.8 and 1%) along x- and y-axis for Cu2+ center in (NH4)2Zn(SO4)2·6H2O and Rb2Zn(SO4)2·6H2O, respectively. The theoretical results show good agreement with the observed values.

Pseudocontact shifts in lanthanide complexes with variable crystal field parameters

2011 ◽  
Vol 255 (23-24) ◽  
pp. 2810-2820 ◽  
Author(s):  
Sebastiano Di Pietro ◽  
Samuele Lo Piano ◽  
Lorenzo Di Bari
Keyword(s):  
Crystal Field ◽  
Lanthanide Complexes ◽  
Pseudocontact Shifts ◽  
Crystal Field Parameters

Electronic transitions and genuine crystal-field parameters in copper metaborate CuB2O4

2011 ◽  
Vol 84 (7) ◽  
Author(s):  
R. V. Pisarev ◽  
A. M. Kalashnikova ◽  
O. Schöps ◽  
L. N. Bezmaternykh
Keyword(s):  
Crystal Field ◽  
Electronic Transitions ◽  
Crystal Field Parameters
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