Theoretical calculations of energy spectra and g factors of Cr3+ doped KAl(MoO4)2 crystal

2008 ◽  
Vol 86 (6) ◽  
pp. 807-809 ◽  
Author(s):  
H -B Zhou ◽  
J -P Zhang ◽  
F Wu
Keyword(s):  
Strong Field ◽  
Theoretical Calculations ◽  
Wave Functions ◽  
Energy Spectra ◽  
Energy Matrix ◽  
Paramagnetic Resonance ◽  
Cubic Field ◽  
Complete Energy Matrix ◽  
Electron Paramagnetic ◽  
G Factors

With the strong-field scheme and trigonal bases, by diagonalizing the complete d3 energy matrix in a trigonally distorted cubic field, the energy spectra and wave functions of KAl(MoO4)2:Cr3+ are calculated. By using the wave functions obtained from the diagonalization of the complete energy matrix, the g factors of the ground state of KAl(MoO4)2:Cr3+ are evaluated. The calculated results are in good agreement with the optical-spectral and electron paramagnetic resonance experimental data.PACS Nos.: 71.70.Ch, 71.70.Ej, 75.10.Dg, 76.30Fc

Investigation of the EPR Parameters and Defect Structure of Ni2+ Ions in RbMgF3 Crystals

2007 ◽  
Vol 62 (3-4) ◽  
pp. 221-223
Author(s):  
Tai-Hong Chen ◽  
Wen-Lin Feng ◽  
Jin-Ping Zhang
Keyword(s):  
Defect Structure ◽  
Defect Structures ◽  
Superposition Model ◽  
Energy Matrix ◽  
Paramagnetic Resonance ◽  
Epr Parameters ◽  
Matrix Diagonalization ◽  
Complete Energy Matrix ◽  
Electron Paramagnetic ◽  
61.72 Bb

By means of the complete energy matrix diagonalization procedure of 3d2/3d8 ions in trigonal symmetry and using the superposition model, the electron paramagnetic resonance (EPR) parameters for Ni2+ ions in RbMgF3 crystals with C3v and D3d symmetry are studied. From the investigation, the defect structures of these paramagnetic impurity centers are obtained and the EPR parameters are explained reasonably. - PACS numbers: 76.30.Fc, 61.72.Bb, 71.70.Ch

INVESTIGATIONS OF ELECTRON-PARAMAGNETIC-RESONANCE PARAMETERS OF OCTAHEDRAL (CrO6)9- and (MnO6)8- CLUSTER IN MgTiO3:Cr3+, SrTiO3:Cr3+ AND SrTiO3:Mn4+ CRYSTALS

2011 ◽  
Vol 25 (21) ◽  
pp. 1779-1785
Author(s):  
MINJIE WANG ◽  
LIANXUAN ZHU ◽  
JIANLIANG DANG
Keyword(s):  
Electron Paramagnetic Resonance ◽  
Crystal Field ◽  
Valence State ◽  
Spin Orbit ◽  
Contribution Rate ◽  
Paramagnetic Resonance ◽  
Epr Parameters ◽  
Experimental Values ◽  
Electron Paramagnetic ◽  
G Factors

The complete high-order perturbation formulas are established by both crystal-field (CF) and charge-transfer (CT) mechanisms. The EPR g factors of MgTiO 3: Cr 3+, SrTiO 3: Cr 3+ and SrTiO 3: Mn 4+ crystals are calculated from the formulas. The calculations of the EPR g factors are in agreement with the experimental values. The contribution rate of the CT mechanism (|ΔgT/ΔgF|) to EPR parameters, increases with the growth of the valence state for the 3dn ions in the crystals. For the higher valence state 3d3 ion Mn 4+ in crystals, the explanation of the EPR parameters reasonably involves both CF and CT mechanisms. The g values are also given from one-spin-orbit-parameter model and crystal-field (CF) mechanism for comparison.

Investigations of the EPR g Factors for Er3+ in CaMoO4

2004 ◽  
Vol 59 (6) ◽  
pp. 341-345 ◽  
Author(s):  
Shao-Yi Wu ◽  
Hui-Ning Dong
Keyword(s):  
Electron Paramagnetic Resonance ◽  
Crystal Field ◽  
Structural Data ◽  
Order Perturbation ◽  
Tetragonal Symmetry ◽  
Superposition Model ◽  
Paramagnetic Resonance ◽  
Crystal Field Parameters ◽  
Electron Paramagnetic ◽  
G Factors

The electron paramagnetic resonance (EPR) g factors g‖ and g⊥ for Er3+ in CaMoO4 are theoretically investigated by using the perturbation formulas of the g factors for a 4f11 ion in tetragonal symmetry. In these formulas, the contributions to the g factors arising from the second-order perturbation terms and the admixture of various states are considered. The crystal-field parameters for the tetragonally distorted tetrahedra are determined by using the superposition model and the structural data of the impurity Er3+ on the host Ca2+ site in CaMoO4. The calculated g factors agree with the observed values. The validity of the results is discussed.

Investigations of the EPR g factors for tetragonal copper site in Sr2Ca2Cu3Ox

2015 ◽  
Vol 29 (25n26) ◽  
pp. 1542011
Author(s):  
Hui-Ning Dong ◽  
Xu-Sheng Liu ◽  
Hong-Fei Zhou
Keyword(s):  
Electron Paramagnetic Resonance ◽  
Local Structure ◽  
Cluster Approach ◽  
Paramagnetic Resonance ◽  
Orbital Hybridization ◽  
Copper Site ◽  
Electron Paramagnetic ◽  
G Factors

The electron paramagnetic resonance (EPR) [Formula: see text] factors are quantitatively investigated for tetragonal [Formula: see text] site in [Formula: see text] by utilizing the perturbation formulas of the [Formula: see text] factors for a tetragonally elongated octahedral [Formula: see text] cluster from the cluster approach. The anisotropy of the [Formula: see text] factors is discussed from the local tetragonal elongation of this five-fold coordinated copper site. The present EPR analysis for this precursor of Hg-1223 superconductors can be useful to the understandings of the relationships between the local structure (significant elongation of the copper site) and the intense Cu–O orbital hybridization and hence the high [Formula: see text] of the Hg-1223 systems.

Theoretical Investigations of the Electron Paramagnetic Resonance g Factors for the Trivalent Cerium Ion in LiYF4 Crystal

2003 ◽  
Vol 58 (9-10) ◽  
pp. 507-510
Author(s):  
Hui-Ning Dong ◽  
Shao-Yi Wu
Keyword(s):  
Tetragonal Symmetry ◽  
Superposition Model ◽  
Paramagnetic Resonance ◽  
Cerium Ion ◽  
Theoretical Investigations ◽  
Epr Parameters ◽  
Crystal Field Parameters ◽  
Electron Paramagnetic ◽  
Perturbation Equations ◽  
G Factors

The perturbation equations of the EPR parameters g‖ and g⊥ for the lowest Kramers doublet of a 4f1 ion in tetragonal symmetry are established. In these equations, the contributions of the covalency effects, the admixture between J = 7/2 and J = 5/2 states and the second-order perturbation (which is not considered previously) are included. The crystal field parameters for the studied Ce3+ center are calculated from the superposition model. Based on the above perturbation equations and related parameters, the EPR g factors for the Ce3+ center in LiYF4 crystals are reasonably explained. The results are discussed.

scholarly journals Deciphering the H-Bonding Preference on Nucleoside Molecular Recognition through Model Copper(II) Compounds

2021 ◽  
Vol 14 (3) ◽  
pp. 244
Author(s):  
Inmaculada Velo-Gala ◽  
Miquel Barceló-Oliver ◽  
Diego M. Gil ◽  
Josefa M. González-Pérez ◽  
Alfonso Castiñeiras ◽  
...  
Keyword(s):  
Molecular Recognition ◽  
Magnetic Measurements ◽  
Theoretical Calculations ◽  
X Ray Diffraction ◽  
Paramagnetic Resonance ◽  
Vis Spectroscopy ◽  
Non Covalent Interactions ◽  
Electron Paramagnetic ◽  
Covalent Interactions ◽  
Coordination Plane

The synthetic nucleoside acyclovir is considered an outstanding model of the natural nucleoside guanosine. With the purpose of deepening on the influence and nature of non-covalent interactions regarding molecular recognition patterns, three novel Cu(II) complexes, involving acyclovir (acv) and the ligand receptor N-(2-hydroxyethyl)ethylenediamine (hen), have been synthesized and thoroughly characterized. The three novel compounds introduce none, one or two acyclovir molecules, respectively. Molecular recognition has been evaluated using single crystal X-ray diffraction. Furthermore, theoretical calculations and other physical methods such as thermogravimetric analysis, infrared and UV-Vis spectroscopy, electron paramagnetic resonance and magnetic measurements have been used. Theoretical calculations are in line with experimental results, supporting the relevance of the [metal-N7(acv) + H-bond] molecular recognition pattern. It was also shown that (hen)O-H group is used as preferred H-donor when it is found within the basal coordination plane, since the higher polarity of the terminal (hen)O-H versus the N-H group favours its implication. Otherwise, when (hen)O-H occupies the distal coordination site, (hen)N-H groups can take over.

Electron Paramagnetic Resonance of Rhenium (IV) in a Cubic Field

1962 ◽  
Vol 36 (2) ◽  
pp. 561-562 ◽  
Author(s):  
Paul B. Dorain ◽  
Ronald Rahn
Keyword(s):  
Electron Paramagnetic Resonance ◽  
Paramagnetic Resonance ◽  
Cubic Field ◽  
Electron Paramagnetic
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