UV Photodissociation of η5-C5H5NiNO: An Excited-State Jahn−Teller Distortion Produces a Cartwheeling NO

2010 ◽  
Vol 114 (41) ◽  
pp. 10922-10928 ◽  
Author(s):  
Amber L. Peden ◽  
Ryan D. Kieda ◽  
Kelsey A. Breck ◽  
Joseph R. Basore ◽  
Caleb A. Kent ◽  
...  
Keyword(s):  
Excited State ◽  
Teller Distortion ◽  
Jahn Teller ◽  
Jahn Teller Distortion

Jahn-Teller distortion in the excited state of tellurium(IV) in Cs2MCl6 (M=Zr, Sn)

1988 ◽  
Vol 144 (5-6) ◽  
pp. 460-462 ◽  
Author(s):  
P.J.H. Drummen ◽  
H. Donker ◽  
W.M.A. Smit ◽  
G. Blasse
Keyword(s):  
Excited State ◽  
Teller Distortion ◽  
Jahn Teller ◽  
Jahn Teller Distortion

Phosphorescent Excited State of [Au2{(Ph2Sb)2O}3]2+:  Jahn−Teller Distortion at Only One Gold(I) Center

2005 ◽  
Vol 127 (33) ◽  
pp. 11564-11565 ◽  
Author(s):  
Vilma R. Bojan ◽  
Eduardo J. Fernández ◽  
Antonio Laguna ◽  
José M. López-de-Luzuriaga ◽  
Miguel Monge ◽  
...  
Keyword(s):  
Excited State ◽  
Teller Distortion ◽  
Jahn Teller ◽  
Jahn Teller Distortion

Electronic structure and the dynamic Jahn–Teller effect on R′ centers in alkali halides

1970 ◽  
Vol 48 (14) ◽  
pp. 1694-1707 ◽  
Author(s):  
M. Inoue ◽  
R. Sati ◽  
S. Wang
Keyword(s):  
Excited State ◽  
Ground State ◽  
Optical Transition ◽  
Alkali Halides ◽  
Teller Distortion ◽  
Common Features ◽  
First Excited State ◽  
Jahn Teller ◽  
Jahn Teller Effect ◽  
Jahn Teller Distortion

The low-lying states of R′ centers in LiF, KCl, and KBr have been calculated using the quasicontinuum model of F aggregate centers. It turns out that the ground state of the R′ center is of 3A2 symmetry rather than 1A1 or 1E symmetry, and that the first excited state of the R′ center to which the optical transition occurs from its ground state is an orbitally doubly degenerate state (3E). The absorption line shape for the transition 3A2 → 3E of the R′ center has also been discussed for these crystals. The reasons for the presence of common features in the R′ bands in LiF, KCl, and KBr are pointed out. A comparison of the calculated results with the experimental results shows that the R′ band is due to the transition from the ground state of the R′ center (F3− center) to its first excited state perturbed by the dynamic Jahn–Teller distortion.

High-Temperature Reorientation Of Distortions In The Excited State Of The VGaTeAs Complexes In n-Type GaAs

1996 ◽  
Vol 442 ◽  
Author(s):  
A. A. Gutkin ◽  
M. A. Reshchikov ◽  
V. E. Sedov
Keyword(s):  
Experimental Data ◽  
Excited State ◽  
Excited States ◽  
Thermal Emission ◽  
Polarized Light ◽  
Dipole Approximation ◽  
Model Parameters ◽  
Teller Distortion ◽  
Jahn Teller ◽  
Jahn Teller Distortion

AbstractWe have investigated polarization of photoluminescence from the VGaTeAs complexes in n-GaAs induced through resonant excitation by polarized light. Experimental data in temperature range from 77 to 240 K were described by classic one-dipole approximation within the model of the VGaTeAs complex subjected to the Jahn-Teller distortion in the ground and excited states. It is shown that depolarization of photoluminescence at temperatures over ∼ 120 K may be explained by concurrent action of i) thermal emission and back capture of holes bound to the complexes in the excited state and ii) reorientation of complex distortion during a life of this state. The model parameters have been estimated.

Effects of Temperature and Magnetic Fields on the Luminescence of Single Crystal (NH4)2TeCl6

1988 ◽  
Vol 43 (6) ◽  
pp. 555-560 ◽  
Author(s):  
K. Meidenbauer ◽  
G. Gliemann
Keyword(s):  
Excited State ◽  
Magnetic Fields ◽  
Single Crystal ◽  
Slow Component ◽  
Excited Electronic State ◽  
Luminescence Spectra ◽  
Teller Distortion ◽  
Field Dependent ◽  
Jahn Teller ◽  
Jahn Teller Distortion

The optical absorption of (NH4)2TeCl6 in acetonitrile at room temperature and the luminescence (spectra, decay curves) of single crystal (NH4)2TeCl6 at 1.9 K ≤ T ≤ 180K and at applied magnetic fields H (0 ≤ H ≤ 6 T) are reported. The temperature dependence of the luminescence indicates the existence of a metastable excited state energetically by ~ 80 cm−1 below a second excited state. With H || <111> the decay curves are monoexponential with magnetic field dependent slopes. H ||<001> yields biexponential decay curves, each composed of a slow component corresponding to the decay at H = 0, and of a field dependent fast component. The experimental results can be explained by effects of a tetragonal Jahn-Teller distortion due to a strong coupling of the excited electronic state 3Tlu of the Te(IV) ions and Eg vibration modes.

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.

Unveiling the role of Mn-interstitial defect and particle size on the Jahn-Teller distortion of the LiMn2O4 cathode material

2021 ◽  
Vol 490 ◽  
pp. 229519
Author(s):  
Renier Arabolla Rodríguez ◽  
Nelcy Della Santina Mohallem ◽  
Manuel Avila Santos ◽  
Demetrio A. Sena Costa ◽  
Luciano Andrey Montoro ◽  
...  
Keyword(s):  
Particle Size ◽  
Cathode Material ◽  
Teller Distortion ◽  
Interstitial Defect ◽  
Jahn Teller ◽  
Limn2o4 Cathode ◽  
Jahn Teller Distortion
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