Evidence of Dynamical Jahn−Teller Effect on Triphenylene Radical Cation:  Resonance Raman Spectrum and ab Initio Quantum-Chemical Calculations

2000 ◽  
Vol 104 (40) ◽  
pp. 9121-9129 ◽  
Author(s):  
Tamas Keszthelyi ◽  
Gurusamy Balakrishnan ◽  
Robert Wilbrandt ◽  
W. Atom Yee ◽  
Fabrizia Negri
Keyword(s):  
Raman Spectrum ◽  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Radical Cation ◽  
Quantum Chemical ◽  
Resonance Raman ◽  
Teller Effect ◽  
Resonance Raman Spectrum ◽  
Jahn Teller ◽  
Jahn Teller Effect

The radical cation of trans-1,3-pentadiene: resonance Raman spectrum and ab initio calculations

1996 ◽  
Vol 379 (1-3) ◽  
pp. 211-218 ◽  
Author(s):  
Tamás Keszthelyi ◽  
Robert Wilbrandt
Keyword(s):  
Raman Spectrum ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Radical Cation ◽  
Resonance Raman ◽  
Resonance Raman Spectrum

Symmetry breaking in the planar configurations of disilicon tetrahalides: Pseudo-Jahn–Teller effect parameters, hardness and electronegativity

2015 ◽  
Vol 17 (43) ◽  
pp. 29251-29261 ◽  
Author(s):  
Ghazaleh Kouchakzadeh ◽  
Davood Nori-Shargh
Keyword(s):  
Symmetry Breaking ◽  
Ab Initio ◽  
Teller Effect ◽  
Dft Methods ◽  
Jahn Teller ◽  
Jahn Teller Effect

The correlations between the Pseudo-Jahn–Teller Effect (PJTE) parameters (i.e. F, Δ and K0), structural and configurational properties, global hardness and global electronegativities in disilicon tetrahalides were investigated by means of ab initio and hybrid-DFT methods.

Silane Radical Cation: A Theoretical Account on the Jahn–Teller Effect at a Triple Degeneracy

2013 ◽  
Vol 117 (36) ◽  
pp. 8794-8805 ◽  
Author(s):  
T. Mondal ◽  
A. J. C. Varandas
Keyword(s):  
Radical Cation ◽  
Teller Effect ◽  
Theoretical Account ◽  
Jahn Teller ◽  
Jahn Teller Effect

Ab initio investigation of the multimode dynamical Jahn-Teller effect in the X̃ 2E1g state of the benzene cation

1991 ◽  
Vol 177 (3) ◽  
pp. 345-351 ◽  
Author(s):  
J. Eiding ◽  
R. Schneider ◽  
W. Domcke ◽  
H. Köppel ◽  
W. von Niessen
Keyword(s):  
Ab Initio ◽  
Teller Effect ◽  
Jahn Teller ◽  
Jahn Teller Effect

Ab initio MCSCF study on several azide molecules: energy component analysis of the pseudo-Jahn–Teller effect

RSC Advances ◽  
2013 ◽  
Vol 3 (27) ◽  
pp. 10775 ◽  
Author(s):  
Azumao Toyota ◽  
Takashi Muramatsu ◽  
Shiro Koseki
Keyword(s):  
Ab Initio ◽  
Component Analysis ◽  
Teller Effect ◽  
Energy Component ◽  
Jahn Teller ◽  
Jahn Teller Effect
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