Jahn–Teller Effect of the Benzene Radical Cation: A Direct ab Initio Molecular Dynamics Study

2018 ◽  
Vol 122 (16) ◽  
pp. 4121-4129 ◽  
Author(s):  
Hiroto Tachikawa
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Radical Cation ◽  
Teller Effect ◽  
Ab Initio Molecular Dynamics ◽  
Jahn Teller ◽  
Jahn Teller Effect

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.

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-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
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