Theoretical Investigation of the Jahn-Teller Vibronic 1E ⊗ ɛ State in the Neutral Vacancy of Silicon

1985 ◽  
Vol 63 ◽  
Author(s):  
J. C. Malvido ◽  
P. V. Madhavan ◽  
J. L. Whitten
Keyword(s):  
Normal Mode ◽  
Electronic States ◽  
Force Constants ◽  
Matrix Elements ◽  
Vibronic State ◽  
Irreducible Tensor ◽  
Mode Expansion ◽  
Tensor Methods ◽  
Jahn Teller ◽  
Vibronic States

ABSTRACTA method for constructing Jahn-Teller coupled vibronic states is developed by projecting distorted electronic eigenstates onto undistorted states and, with the aid of irreducible tensor methods, the force constants can be identified with reduced matrix elements of the normal mode expansion of the vibrational Hamiltonian. A scheme is then realized for estimating the force constants as well as the total vibronic energy from the calculated energie of the distorted electronic states. An application of the method to the 1 E ⊗E vibronic state of the neutral silicon vacancy is presented as an illustration

High-resolution laser spectroscopy of excited bending vibrations (υ2 ≤ 2) of the and electronic states of SrOH: analysis of ℓ-type doubling and ℓ-type resonance

1993 ◽  
Vol 71 (10) ◽  
pp. 1689-1705 ◽  
Author(s):  
P.I. Presunka ◽  
J.A. Coxon
Keyword(s):  
Laser Excitation ◽  
Previous Analysis ◽  
Electronic States ◽  
Electronic System ◽  
Matrix Elements ◽  
Bending Vibrations ◽  
Least Squares Fit ◽  
Vibronic States ◽  
Electronic Perturbation ◽  
Line Positions

The (0200)Σ+ ← (000)Σ+, (0220)Δ ← (010)Π, (0200)Σ+ ← (010)Π, and (010)Π ← (000)Σ+ bands in the [Formula: see text] electronic system of SrOH have been recorded at Doppler limited resolution using CW dye laser excitation with selective detection. Fluorescence from selected rotational levels of the [Formula: see text] and [Formula: see text] vibronic states has been dispersed, providing access to the (0200)Σ+ and (0220)Δ levels of the ground electronic state. Over 1200 line positions from all transitions were included in a global least-squares fit. The effects of a weak ℓ-type resonance between the ℓ = 0 and ℓ = 2 components of the ν2 = 2 vibrational level were observed in both electronic states and the off-diagonal matrix elements were evaluated in a case (b) basis. A previous analysis of the [Formula: see text] level that attributes the anomalous ℓ-type doubling to an electronic perturbation arising from the [Formula: see text] polyad is inconsistent with our experimental results.

RAMAN SPECTRA OF TITANIUM DI-, TRI-, AND TETRA-CHLORIDES

2001 ◽  
Vol 15 (28n30) ◽  
pp. 3865-3868 ◽  
Author(s):  
H. MIYAOKA ◽  
T. KUZE ◽  
H. SANO ◽  
H. MORI ◽  
G. MIZUTANI ◽  
...  
Keyword(s):  
Force Constant ◽  
Raman Spectra ◽  
Normal Mode ◽  
Raman Band ◽  
Normal Mode Analysis ◽  
Force Constants ◽  
Mode Analysis ◽  
Oxidation Number

We have obtained the Raman spectra of TiCl n (n= 2, 3, and 4). Assignments of the observed Raman bands were made by a normal mode analysis. The force constants were determined from the observed Raman band frequencies. We have found that the Ti-Cl stretching force constant increases as the oxidation number of the Ti species increases.

A Jahn–Teller analysis of K3 and Rb3 in the electronic states 12E′ and 12E″

2010 ◽  
Vol 375 (1) ◽  
pp. 73-84 ◽  
Author(s):  
Andreas W. Hauser ◽  
Carlo Callegari ◽  
Pavel Soldán ◽  
Wolfgang E. Ernst
Keyword(s):  
Electronic States ◽  
Jahn Teller

Cooperative Pseudo Jahn-Teller Effect as Microscopic Mechanism of (OMT)-(LTT) Structural Phase Transition in La2−xBaxCuO4Superconductors

1992 ◽  
Vol 291 ◽  
Author(s):  
Michael D. Kaplan
Keyword(s):  
Phase Transition ◽  
Structural Phase Transition ◽  
Structural Phase ◽  
Electronic States ◽  
Teller Effect ◽  
Excited Electronic States ◽  
Microscopic Mechanism ◽  
Jahn Teller ◽  
Jahn Teller Effect ◽  
Local Distortions

ABSTRACTA microscopic mechanism for the structural phase transition from the orthorhombic mediate temperature (OMT) phase into the low temperature tetragonal (LTT) one is suggested on the basis of the cooperative pseudo Jahn-Teller effect. The local distortions mixing the ground and the first excited electronic states are ordered antiferrodistortively and are connected in part, with the oxygen octahedra rotations around the [100] axis. The results are in agreement, with the neutron scattering experiments data.

scholarly journals Irreducible tensor form of three-particle operator for open-shell atoms

Open Physics ◽  
2011 ◽  
Vol 9 (3) ◽  
Author(s):  
Rytis Juršėnas ◽  
Gintaras Merkelis
Keyword(s):  
Angular Momentum ◽  
Symmetric Group ◽  
Open Shell ◽  
Matrix Elements ◽  
Irreducible Tensor ◽  
Tensor Form ◽  
Momentum Theory ◽  
Recoupling Coefficients ◽  
Particle Operator

AbstractA three-particle operator in a second quantized form is studied systematically and comprehensively. The operator is transformed into irreducible tensor form. Possible coupling schemes, identified by the classes of symmetric group S6, are presented. Recoupling coefficients that make it possible to transform a given scheme into another are produced by using the angular momentum theory combined with quasispin formalism. The classification of the three-particle operator which acts on n = 1, 2,..., 6 open shells of equivalent electrons of atom is considered. The procedure to construct three-particle matrix elements are examined.

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