scholarly journals The Jahn-Teller Distortion at High Pressure: The Case of Copper Difluoride

Crystals ◽  
2018 ◽  
Vol 8 (3) ◽  
pp. 140 ◽  
Author(s):  
Dominik Kurzydłowski
Keyword(s):  
High Pressure ◽  
Teller Distortion ◽  
Jahn Teller ◽  
Jahn Teller Distortion

Structure Solution of the High-Pressure Phase of CuWO4and Evolution of the Jahn–Teller Distortion

2011 ◽  
Vol 23 (18) ◽  
pp. 4220-4226 ◽  
Author(s):  
J. Ruiz-Fuertes ◽  
A. Friedrich ◽  
J. Pellicer-Porres ◽  
D. Errandonea ◽  
A. Segura ◽  
...  
Keyword(s):  
High Pressure ◽  
High Pressure Phase ◽  
Teller Distortion ◽  
Structure Solution ◽  
Jahn Teller ◽  
Jahn Teller Distortion ◽  
Pressure Phase

The role of Jahn–Teller distortion in insulator to semiconductor phase transition in organic–inorganic hybrid compound (p-chloroanilinium)2CuCl4at high pressure

2015 ◽  
Vol 17 (48) ◽  
pp. 32204-32210 ◽  
Author(s):  
Pallavi Ghalsasi ◽  
Nandini Garg ◽  
M. N. Deo ◽  
Alka Garg ◽  
Hemant Mande ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Hybrid Compound ◽  
Teller Distortion ◽  
Inorganic Hybrid ◽  
Jahn Teller ◽  
Jahn Teller Distortion

The captions for pressure values are not centered below each micrograph.

High pressure effects on the Jahn–Teller distortion in perovskite La0.5−xBixCa0.5MnO3

2001 ◽  
Vol 321 (1) ◽  
pp. 72-75 ◽  
Author(s):  
Xin Wang ◽  
Qiliang Cui ◽  
Yuewu Pan ◽  
Wei Gao ◽  
Jian Zhang ◽  
...  
Keyword(s):  
High Pressure ◽  
Pressure Effects ◽  
Teller Distortion ◽  
Jahn Teller ◽  
Jahn Teller Distortion ◽  
High Pressure Effects

scholarly journals High-Pressure Energy Dispersive X-Ray Diffraction Investigation of Lithium-Manganese Spinel

2007 ◽  
Vol 130 ◽  
pp. 69-72 ◽  
Author(s):  
Paweł Piszora
Keyword(s):  
High Pressure ◽  
Hexagonal Boron Nitride ◽  
Axial Ratio ◽  
Cubic Phase ◽  
X Ray Diffraction ◽  
Teller Distortion ◽  
Cell Experiment ◽  
Jahn Teller ◽  
Diamond Anvil ◽  
Jahn Teller Distortion

The formation of the tetragonal high-pressure structure, attributed to the Jahn-Teller distortion, was proved. The c/a axial ratio shows an increasing trend towards a stronger tetragonal distortion at high pressure. Rietveld refinement after the pressure relaxation demonstrates the presence of tetragonal artefacts of the high-pressure structure only for the LiMn2O4 sample compressed in hexagonal boron nitride (h-BN), whereas the sample compressed in silicone reveals the pure cubic phase. Confrontation with the result of the first angle-dispersive diamond-anvil-cell experiment is presented.

Jahn–Teller distortion in perovskite KCuF3 under high pressure

2011 ◽  
Vol 132 (12) ◽  
pp. 1117-1121 ◽  
Author(s):  
J.-S. Zhou ◽  
J.A. Alonso ◽  
J.T. Han ◽  
M.T. Fernández-Díaz ◽  
J.-G. Cheng ◽  
...  
Keyword(s):  
High Pressure ◽  
Teller Distortion ◽  
Jahn Teller ◽  
Jahn Teller Distortion

ChemInform Abstract: Structure Solution of the High-Pressure Phase of CuWO4 and Evolution of the Jahn-Teller Distortion.

ChemInform ◽  
2011 ◽  
Vol 42 (50) ◽  
pp. no-no
Author(s):  
J. Ruiz-Fuertes ◽  
A. Friedrich ◽  
J. Pellicer-Porres ◽  
D. Errandonea ◽  
A. Segura ◽  
...  
Keyword(s):  
High Pressure ◽  
High Pressure Phase ◽  
Teller Distortion ◽  
Structure Solution ◽  
Jahn Teller ◽  
Abstract Structure ◽  
Jahn Teller Distortion ◽  
Pressure Phase

The Interplay of Open-Shell Spin-Coupling and Jahn-Teller Distortion in Benzene Radical Cation Probed by X-ray Spectroscopy

2020 ◽  
Author(s):  
Marta L. Vidal ◽  
Michael Epshtein ◽  
Valeriu Scutelnic ◽  
Zheyue Yang ◽  
Tian Xue ◽  
...  
Keyword(s):  
High Harmonic ◽  
Open Shell ◽  
Spin Coupling ◽  
High Symmetry ◽  
Teller Distortion ◽  
Spectral Window ◽  
X Ray ◽  
Jahn Teller ◽  
X Ray Absorption ◽  
Jahn Teller Distortion

We report a theoretical investigation and elucidation of the x-ray absorption spectra of neutral benzene and of the benzene cation. The generation of the cation by multiphoton ultraviolet (UV) ionization as well as the measurement of<br>the carbon K-edge spectra of both species using a table-top high-harmonic generation (HHG) source are described in the companion experimental paper [M. Epshtein et al., J. Phys.<br>Chem. A., submitted. Available on ChemRxiv]. We show that the 1sC -> pi transition serves as a sensitive signature of the transient cation formation, as it occurs outside of the spectral window of the parent neutral species. Moreover, the presence<br>of the unpaired (spectator) electron in the pi-subshell of the cation and the high symmetry of the system result in significant differences relative to neutral benzene in the spectral features associated with the 1sC ->pi* transitions. High-level calculations using equation-of-motion coupled-cluster theory provide the interpretation of the experimental spectra and insight into the electronic structure of benzene and its cation.<br>The prominent split structure of the 1sC -> pi* band of the cation is attributed to the interplay between the coupling of the core -> pi* excitation with the unpaired electron<br>in the pi-subshell and the Jahn-Teller distortion. The calculations attribute most of<br>the splitting (~1-1.2 eV) to the spin coupling, which is visible already at the Franck-Condon structure, and estimate the additional splitting due to structural relaxation to<br>be around ~0.1-0.2 eV. These results suggest that x-ray absorption with increased resolution might be able to disentangle electronic and structural aspects of the Jahn-Teller<br>effect in benzene cation.<br>

Jahn-Teller Effect in Hexahydroxocuprate(II) Complexes

1995 ◽  
Vol 60 (9) ◽  
pp. 1429-1434
Author(s):  
Martin Breza
Keyword(s):  
Hydrogen Bonding ◽  
Quantum Chemical ◽  
Potential Surface ◽  
Hydroxyl Group ◽  
Chemical Calculation ◽  
Teller Distortion ◽  
Jahn Teller ◽  
Jahn Teller Effect ◽  
Extremal Values ◽  
Jahn Teller Distortion

Using semiempirical CNDO-UHF method the adiabatic potential surface of 2[Cu(OH)6]4- complexes is investigated. The values of vibration and vibronic constants for Eg - (a1g + eg) vibronic interaction attain extremal values for the optimal O-H distance. The Jahn-Teller distortion decreases with increasing O-H distance. The discrepancy between experimentally observed elongated bipyramid of [Cu(OH)6]4- in Ba2[Cu(OH)6] and the compressed one obtained by quantum-chemical calculation is explainable by hydrogen bonding of the axial hydroxyl group.

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