Vibrational analyses of the tetrathiosquarate ion based on ab initio molecular orbital and density functional calculations: Effect of the Jahn-Teller distortion in the excited electronic state on Raman intensities

1997 ◽  
Vol 216 (1-2) ◽  
pp. 67-79 ◽  
Author(s):  
Hajime Torii ◽  
Mitsuo Tasumi ◽  
Ian M. Bell ◽  
Robin J.H. Clark
Keyword(s):  
Ab Initio ◽  
Electronic State ◽  
Molecular Orbital ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Excited Electronic State ◽  
Teller Distortion ◽  
Jahn Teller ◽  
Raman Intensities ◽  
Jahn Teller Distortion

Monitoring LaMnO 3 Jahn–Teller distortion via electric-field gradient ab initio calculations

2019 ◽  
Vol 1 (4) ◽  
pp. 045001
Author(s):  
A M L Lopes ◽  
R C Teixeira ◽  
R P Moreira ◽  
H M Petrilli ◽  
L V C Assali ◽  
...  
Keyword(s):  
Electric Field ◽  
Ab Initio Calculations ◽  
Electric Field Gradient ◽  
Ab Initio ◽  
Field Gradient ◽  
Teller Distortion ◽  
Jahn Teller ◽  
Jahn Teller Distortion

COMPARATIVE INVESTIGATION OF THE EFFECT OF TYPE OF DENSITY FUNCTIONAL IN THE DETERMINATION OF GEOMETRICAL PARAMETERS IN A Cu COMPLEX

2013 ◽  
Vol 12 (07) ◽  
pp. 1350066 ◽  
Author(s):  
JABER JAHANBIN SARDROODI ◽  
ALIREZA RASTKAR ◽  
NEGAR RAD YOUSEFNIA ◽  
JAFAR AZAMAT
Keyword(s):  
Density Functional ◽  
Comparative Investigation ◽  
Basis Set ◽  
Basis Sets ◽  
Geometrical Parameters ◽  
Teller Distortion ◽  
Hartree Fock ◽  
Jahn Teller ◽  
Jahn Teller Distortion

The effects of short-range electron correlation, long-range electron exchange, local and nonlocal parts of density, higher order gradients of density, and adding some percentage of Hartree–Fock exchange to the functional on the prediction of geometrical parameters were investigated. A copper complex namely 1,2-bis(1,4,7-triaza-1-cyclononyl) ethane copper (II) with Jahn–Teller distortion in octahedral geometry was used to evaluate the performance of 50 commonly available density functionals. The standard 3-21G basis set was used for all light elements, while pseudo potential LANL2DZ was used for the copper atom. The best bond lengths and bond angles were obtained using M05-2x and OP functionals respectively. Also in order to more accurate survey the performance of B3LYP, we used this functional with two all-electron basis sets (6-31G and 3-21G) and three basis sets involving effective core potentials (LANL2DZ/3-21G, LANL2DZ, and LACVP).

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.

Sign in / Sign up

Export Citation Format

Share Document