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.

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.

The photoelectron spectrum of sulphur trioxide: Jahn-Teller distortion in SO + 3

1974 ◽  
Vol 336 (1606) ◽  
pp. 355-364 ◽  
Keyword(s):  
Experimental Data ◽  
Ground State ◽  
Photoelectron Spectrum ◽  
Electronic States ◽  
Teller Distortion ◽  
Definite Evidence ◽  
Spin Resonance ◽  
Jahn Teller ◽  
Sulphur Trioxide ◽  
Jahn Teller Distortion

The photoelectron spectrum of sulphur trioxide has been recorded and extensive fine structure resolved. In three bands of the spectrum there is evidence for Jahn-Teller distortion. This has been interpreted quantitatively using the model of Longuet-Higgins, Opik, Pryce & Sack (1958). It also provides definite evidence that the three bands correspond to degenerate electronic states of SO + 3 . Four ionization potentials were found with values 12.8, 13.8, 14.9 and 17.9 eV. In two cases approximate changes in the S—O bond length have been calculated from the experimental data. The order of the first three electronic states of SO + 3 is unexpected, the ground state being degenerate. This result is compared with other data from photoelectron, ultraviolet and electron spin resonance spectra of isoelectronic species.

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.

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

scholarly journals A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction

2019 ◽  
Author(s):  
Hugh G. A. Burton ◽  
Alex Thom
Keyword(s):  
Excited State ◽  
Excited States ◽  
Configuration Interaction ◽  
System Size ◽  
Model Systems ◽  
Teller Distortion ◽  
Hartree Fock ◽  
Jahn Teller ◽  
Static Correlation ◽  
Small Model

A balanced description of ground and excited states is essential for the description of many chemical processes. However, few methods can handle cases where static correlation is present, and often these scale very unfavourably with system size. Recently, multiple Hartree-Fock (HF) solutions have been proposed as a basis for non-orthogonal configuration interaction (NOCI) to provide multireference ground and excited state energies, although applications across multiple geometries have been limited by the coalescence of HF solutions. Holomorphic HF (h-HF) theory allows solutions to be analytically continued beyond the Coulson-Fischer points at which they vanish but, until now, this has only been demonstrated for small model systems. In this work, we propose a general protocol for computing NOCI ground and excited state energies using multiple HF solutions. To do so, we outline an active space variation of SCF metadynamics that allows a chemically relevant set of HF states to be identified, and describe how these states can be routinely traced across all molecular geometries by exploiting the topology of h-HF solutions in the complex plane. Finally, we illustrate our approach using the dissociation of the fluorine dimer and the pseudo-Jahn-Teller distortion of cyclobutadiene, demonstrating its applicability for multireference ground and excited states. <br>

scholarly journals A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction

2019 ◽  
Author(s):  
Hugh G. A. Burton ◽  
Alex Thom
Keyword(s):  
Excited State ◽  
Excited States ◽  
Configuration Interaction ◽  
System Size ◽  
Model Systems ◽  
Teller Distortion ◽  
Hartree Fock ◽  
Jahn Teller ◽  
Static Correlation ◽  
Small Model

A balanced description of ground and excited states is essential for the description of many chemical processes. However, few methods can handle cases where static correlation is present, and often these scale very unfavourably with system size. Recently, multiple Hartree-Fock (HF) solutions have been proposed as a basis for non-orthogonal configuration interaction (NOCI) to provide multireference ground and excited state energies, although applications across multiple geometries have been limited by the coalescence of HF solutions. Holomorphic HF (h-HF) theory allows solutions to be analytically continued beyond the Coulson-Fischer points at which they vanish but, until now, this has only been demonstrated for small model systems. In this work, we propose a general protocol for computing NOCI ground and excited state energies using multiple HF solutions. To do so, we outline an active space variation of SCF metadynamics that allows a chemically relevant set of HF states to be identified, and describe how these states can be routinely traced across all molecular geometries by exploiting the topology of h-HF solutions in the complex plane. Finally, we illustrate our approach using the dissociation of the fluorine dimer and the pseudo-Jahn-Teller distortion of cyclobutadiene, demonstrating its applicability for multireference ground and excited states. <br>

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