scholarly journals Influence of static Jahn-Teller distortion on the magnetic excitation spectrum ofPrO2: A synchrotron x-ray and neutron inelastic scattering study

2007 ◽  
Vol 76 (13) ◽  
Author(s):  
C. H. Webster ◽  
L. M. Helme ◽  
A. T. Boothroyd ◽  
D. F. McMorrow ◽  
S. B. Wilkins ◽  
...  
Keyword(s):  
Inelastic Scattering ◽  
Excitation Spectrum ◽  
Magnetic Excitation ◽  
Teller Distortion ◽  
Neutron Inelastic Scattering ◽  
X Ray ◽  
Jahn Teller ◽  
Scattering Study ◽  
Jahn Teller Distortion

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>

scholarly journals Die Jahn-Teller-Verzerrung in den Kristallstrukturen der Dinatrium-Tetrafluorometallate Na2CuF4 und Na2CrF4 / The Jahn-Teller Distortion in the Crystal Structures of the Disodium-Tetrafluorometallates Na2CuF4 and Na2CrF4

1989 ◽  
Vol 44 (7) ◽  
pp. 715-720 ◽  
Author(s):  
Dietrich Babel ◽  
Michael Otto
Keyword(s):  
Crystal Structures ◽  
Chain Structure ◽  
Teller Distortion ◽  
Space Group ◽  
X Ray ◽  
Edge Sharing Octahedra ◽  
Jahn Teller ◽  
A Chain ◽  
Jahn Teller Distortion ◽  
Ray Methods

The crystal structures of the isotypic monoclinic fluorides Na2CuF4 (a = 326.7(1), b = 937.0(2), c = 561.2(1) pm, β = 92.49(1)°; V = 171.63 x10-30 m3) and Na2CrF4 (a = 334.8(1), b = 954.9(2), c = 566.5(3) pm, β = 92.85(3)°; V = 180.89 × 10-30 m3) have been redetermined by single crystal X-ray methods. The compounds are Jahn-Teller distorted variants of the orthorhombic Sr2PbO4type (space group Pbam) and crystallize with Z = 2 in space group P21/c, a subgroup of Pbam. They form a chain structure of edge-sharing octahedra which are strongly elongated. The following distances were obtained: Cu-F = 190.4/193.8/235,7(2) pm and Cr-F = 199.1/199.7/241.7(4) pm. The geometry is compared to that of the corresponding distorted rutile type difluorides; relations to further compounds are discussed.

An investigation of the electron density of a Jahn–Teller-distorted CrIIcation: the crystal structure and charge density of hexakis(acetonitrile-κN)chromium(II) bis(tetraphenylborate) acetonitrile disolvate

2015 ◽  
Vol 71 (11) ◽  
pp. 936-943 ◽  
Author(s):  
Arumugam Thangavel ◽  
Marika Wieliczko ◽  
Christopher Scarborough ◽  
Birger Dittrich ◽  
John Bacsa
Keyword(s):  
Crystal Structure ◽  
Electron Density ◽  
Topological Analysis ◽  
Electronic Density ◽  
Teller Distortion ◽  
X Ray ◽  
Structure Factors ◽  
Jahn Teller ◽  
Jahn Teller Distortion ◽  
Detailed Picture

In the crystal structure of the title homoleptic CrIIcomplex, [Cr(CH3CN)6](C24H20B)2·CH3CN, the [Cr(CH3CN)6]2+cation is a high-spind4complex with strong static, rather than dynamic, Jahn–Teller distortion. The electron density of the cation was determined by single-crystal X-ray refinements using aspherical structure factors from wavefunction calculations. The detailed picture of the electronic density allowed us to assess the extent and directionality of the Jahn–Teller distortion of the CrIIcation away from idealized octahedral symmetry. The topological analysis of the asphericald-electron density about the CrIIcation showed that there are significant valence charge concentrations along the axial Cr—N axes. Likewise, there were significant valence charge depletions about the CrIIcation along the equatorial Cr—N bonds. These charge concentrations are in accordance with a Jahn–Teller-distorted six-coordinate complex.

5d STATES AND RESONANT X-RAY SCATTERING FROM CeB6

2002 ◽  
Vol 09 (02) ◽  
pp. 1203-1207
Author(s):  
TATSUYA NAGAO ◽  
JUN-ICHI IGARASHI
Keyword(s):  
Dominant Role ◽  
Earth Metal ◽  
Metal Compound ◽  
Teller Distortion ◽  
X Ray ◽  
X Ray Scattering ◽  
Jahn Teller ◽  
Jahn Teller Distortion ◽  
Good Agreement ◽  
Ray Scattering

We study the origin of the resonant X-ray scattering (RXS) signal near the Ce L III absorption edge in the antiferroquadrupolar (AFQ) ordering phase of CeB 6. In this rare-earth metal compound, the intra-atomic Coulomb interaction plays a dominant role to give the large RXS intensities, which shows a sharp contrast with the Jahn–Teller distortion mechanism realized in the transition metal compound such as LaMnO 3. The temperature and magnetic field dependences show good agreement with the recent experiment, indicating that the RXS signal is a direct reflection of the AFQ order parameter.

scholarly journals Stability of Jahn-Teller distortion inLaMnO3under pressure: An x-ray absorption study

2007 ◽  
Vol 75 (5) ◽  
Author(s):  
Aline Y. Ramos ◽  
Hélio C. N. Tolentino ◽  
Narcizo M. Souza-Neto ◽  
Jean-Paul Itié ◽  
Liliana Morales ◽  
...  
Keyword(s):  
Absorption Study ◽  
Teller Distortion ◽  
X Ray ◽  
Jahn Teller ◽  
X Ray Absorption ◽  
Jahn Teller Distortion

Temperature-dependent X-ray absorption near edge spectroscopy of doped LaMnO3: Ion-size and the Jahn–Teller distortion effects

2009 ◽  
Vol 404 (8-11) ◽  
pp. 1404-1408 ◽  
Author(s):  
Y.T. Tsai ◽  
W.J. Chang ◽  
S.W. Huang ◽  
J.-Y. Lin ◽  
J.Y. Lee ◽  
...  
Keyword(s):  
Temperature Dependent ◽  
Teller Distortion ◽  
X Ray ◽  
Jahn Teller ◽  
Ion Size ◽  
X Ray Absorption ◽  
Jahn Teller Distortion
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