Vibrational distortions of the Au7+ hexagonal cluster

2013 ◽  
Vol 1548 ◽  
Author(s):  
J. R. Soto ◽  
B. Molina ◽  
J. J. Castro
Keyword(s):  
Ion Mobility ◽  
Ground State ◽  
Structural Transition ◽  
Cluster Structure ◽  
Degenerate Ground State ◽  
Regular Approximation ◽  
Jahn Teller ◽  
Jahn Teller Effect ◽  
2D Structure ◽  
Theoretical Results

ABSTRACTThe study of the 2D-3D structural transition in Au7+ nanocluster as a function of the number of gold atoms has been a long standing problem due to contradictory results between experiments, that show a 2D structure, and some theoretical results predicting 3D. We present a theoretical analysis, based on the pseudo Jahn-Teller effect that explains the origin of the 2D-3D structural transition controversy. It is shown that the usually assumed 2D non-degenerate ground state cluster structure with D6h symmetry is unstable due to a vibronic coupling between the ground state and one excited state, producing a puckering effect ending in a 3D stable structure with D3d symmetry. This structure presents the same surface area than the 2D, being therefore compatible with ion mobility experimental results. We discuss the effect of symmetry breaking on the Raman, IR and UV-vis spectra, which might indicate some possible sensor capabilities for this subnanometric cluster. The study is based on scalar relativistic and time-dependent DFT calculations in the Zero Order Regular Approximation (ZORA).

Jahn-Teller effect and the orbital ground state of Cu2+ ions in Eu2CuO4 and La2CuO4 crystals

1997 ◽  
Vol 39 (9) ◽  
pp. 1425-1432 ◽  
Author(s):  
E. I. Golovenchits ◽  
V. A. Sanina ◽  
A. A. Levin ◽  
Yu. I. Smolin ◽  
Yu. F. Shepelev
Keyword(s):  
Ground State ◽  
Teller Effect ◽  
Jahn Teller ◽  
Jahn Teller Effect

Ab initio-CI study of SCH 3 radical: analysis of the Jahn–Teller effect in the ground state

2000 ◽  
Vol 497 (1-3) ◽  
pp. 197-203 ◽  
Author(s):  
R. Drissi El Bouzaidi ◽  
A. El Hammadi ◽  
A. Boutalib ◽  
M. El Mouhtadi
Keyword(s):  
Ab Initio ◽  
Ground State ◽  
Teller Effect ◽  
Jahn Teller ◽  
Jahn Teller Effect

scholarly journals Strong spin–orbit quenching via the product Jahn–Teller effect in neutral group IV qubits in diamond

2020 ◽  
Vol 5 (1) ◽  
Author(s):  
Christopher J. Ciccarino ◽  
Johannes Flick ◽  
Isaac B. Harris ◽  
Matthew E. Trusheim ◽  
Dirk R. Englund ◽  
...  
Keyword(s):  
Excited State ◽  
Ground State ◽  
Group Iv ◽  
Teller Effect ◽  
Color Centers ◽  
Spin Orbit ◽  
Neutral Group ◽  
Theoretical Understanding ◽  
Jahn Teller ◽  
Jahn Teller Effect

Abstract Artificial atom qubits in diamond have emerged as leading candidates for a range of solid-state quantum systems, from quantum sensors to repeater nodes in memory-enhanced quantum communication. Inversion-symmetric group IV vacancy centers, comprised of Si, Ge, Sn, and Pb dopants, hold particular promise as their neutrally charged electronic configuration results in a ground-state spin triplet, enabling long spin coherence above cryogenic temperatures. However, despite the tremendous interest in these defects, a theoretical understanding of the electronic and spin structure of these centers remains elusive. In this context, we predict the ground-state and excited-state properties of the neutral group IV color centers from first principles. We capture the product Jahn–Teller effect found in the excited state manifold to second order in electron–phonon coupling, and present a nonperturbative treatment of the effect of spin–orbit coupling. Importantly, we find that spin–orbit splitting is strongly quenched due to the dominant Jahn–Teller effect, with the lowest optically-active 3Eu state weakly split into ms-resolved states. The predicted complex vibronic spectra of the neutral group IV color centers are essential for their experimental identification and have key implications for use of these systems in quantum information science.

Reserach on Fine Structure of Ground-State Energy Levels and the Jahn-Teller Effect of Fe2P2S6Crystal

2014 ◽  
Vol 34 (5) ◽  
pp. 0526002
Author(s):  
殷春浩 Yin Chunhao ◽  
徐振坤 Xu Zhenkun ◽  
吴彩平 Wu Caiping ◽  
张雷 Zhang Lei ◽  
焦杨 Jiao Yang ◽  
...  
Keyword(s):  
Fine Structure ◽  
Ground State Energy ◽  
Ground State ◽  
State Energy ◽  
Energy Levels ◽  
Teller Effect ◽  
Jahn Teller ◽  
Jahn Teller Effect

An investigation of the Ni + ion in irradiated LiF and NaF

1964 ◽  
Vol 281 (1386) ◽  
pp. 340-365 ◽  
Keyword(s):  
Ground State ◽  
Room Temperature ◽  
Zero Point ◽  
Band Formation ◽  
Paramagnetic Resonance ◽  
Divalent State ◽  
Jahn Teller ◽  
Jahn Teller Effect ◽  
Ionizing Radiations ◽  
Positive Ion

The effects of ionizing radiations on LiF: Ni and NaF: Ni crystals have been investigated by paramagnetic resonance methods. Nickel dissolves substitutionally in LiF and NaF in the divalent state and is associated with charge compensating positive ion vacancies or vacancy aggregates. When the crystals are exposed to ionizing radiations at room temperature the Ni 2 +(3 d 8 , 3 F ) ions trapelectrons forming Ni + (3 d 9 , 2 D ) ions which are, in general, associated with a variety of vacancy configurations. Eight different Ni + complexes have been investigated in both LiF and NaF and detailed models are proposed for some of these. The annealing behaviour of the Ni + complexes in the room temperature and low temperature irradiated crystals is described. The symmetry of the Ni + complexes is less than cubic because of the Jahn -Teller effect and associated vacancies and both |x 2 — y 2 y and |3z 2 — r 2 y ground states are observed. The ground state of unassociated Ni + ions is |3z 2 — r 2 >. The fluorine hyperfine structure of the Ni + spectra has been investigated. Effects are observed in both the g values and the fluorine structure which are attributed to zero point vibrational admixtures of the |x 2 — y 2 > and |3z 2 — r 2 > states. The effects of the nickel impurity on F - and M - band formation in the crystals are described in an appendix.

scholarly journals E⊗e Jahn–Teller Effect in ${\rm C}_{70}^{3-}$ Systems

1997 ◽  
Vol 11 (16) ◽  
pp. 1969-1978 ◽  
Author(s):  
Lin Tian ◽  
Ya-Sha Yi ◽  
Chui-Lin Wang ◽  
Zhao-Bin Su
Keyword(s):  
Ground State ◽  
Berry Phase ◽  
Lattice Relaxation ◽  
Teller Effect ◽  
Phonon Interaction ◽  
Final State ◽  
Electron Phonon Interaction ◽  
Jahn Teller ◽  
Jahn Teller Effect ◽  
Extra Electron

The electron–phonon interaction in C 70 anions is studied by making use of a lattice relaxation approach. We find there exists a Jahn–Teller effect in [Formula: see text] system, due to an extra electron being doped to the double degenerate [Formula: see text] state. As a result of this effect, the original D5h symmetry of the ground state becomes unstable, which causes distortion of the lattice configuration. The only symmetry maintained in the final state of the relaxation is the x–y plane reflection symmetry. We further find that besides the Jahn–Teller active [Formula: see text] modes, the non-Jahn–Teller active [Formula: see text] vibrations also contribute to the relaxation process. The [Formula: see text] components come from the nonlinear effect and are two or three orders smaller than those of the Jahn–Teller active modes. We suggest that the [Formula: see text] molecule is a promising Berry Phase candidate in this effective E⊗e Jahn–Teller system.

A physical explanation of the ground state crossover in the H⊗h Jahn–Teller effect

2002 ◽  
Vol 117 (9) ◽  
pp. 4340-4347 ◽  
Author(s):  
Victor Z. Polinger ◽  
Ruiwang Huang ◽  
Janette L. Dunn ◽  
Colin A. Bates
Keyword(s):  
Ground State ◽  
Teller Effect ◽  
Physical Explanation ◽  
Jahn Teller ◽  
Jahn Teller Effect

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.

OPTIMAL COUPLED-CLUSTER APPROXIMATION FOR THE E⊗(b1+b2) JAHN–TELLER EFFECT

2005 ◽  
Vol 19 (30) ◽  
pp. 4495-4515
Author(s):  
L. P. LO ◽  
C. F. LO
Keyword(s):  
Ground State ◽  
Teller Effect ◽  
Coupled Cluster ◽  
Mathematical Treatment ◽  
Cluster Approximation ◽  
Jahn Teller ◽  
Jahn Teller Effect ◽  
Interacting Systems ◽  
Coupling Strengths ◽  
Better Than

In this work we have applied the optimal coupled-cluster approximation to study the ground state of the E⊗(b1+b2) Jahn–Teller effect. The effectiveness of the optimal coupled-cluster approximation has been investigated for the whole range of the asymmetry parameter and various coupling strengths. It is shown that our results up to the third level of approximation are in very good agreement with the exact numerical diagonalization results and are better than those from earlier variational treatments. Furthermore, unlike previous variational treatments, the optimal coupled-cluster approximation has the advantage that the accuracy of both the ground state energy and wavefunction estimates is being taken care of and can be systematically improved. Since the mathematical treatment in this work is simple, the optimal coupled-cluster approximation could be easily extended to the studies of other fermion-boson interacting systems, e.g. the extended Jahn–Teller system.

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