D3dGround-State Structure of V(CO)6:  A Combined Matrix Isolation and ab Initio Study of the Jahn−Teller Effect

2003 ◽  
Vol 107 (6) ◽  
pp. 859-868 ◽  
Author(s):  
Eduard Bernhardt ◽  
Helge Willner ◽  
Andreas Kornath ◽  
Jürgen Breidung ◽  
Michael Bühl ◽  
...  
Keyword(s):  
Ab Initio ◽  
Matrix Isolation ◽  
Teller Effect ◽  
Ab Initio Study ◽  
State Structure ◽  
Jahn Teller ◽  
Jahn Teller Effect ◽  
Combined Matrix

Ab Initio Study of Electronic Structure and Jahn-Teller Effect of Tetrachloromethane Cation

1995 ◽  
Vol 99 (32) ◽  
pp. 12135-12140 ◽  
Author(s):  
J. M. Garcia de la Vega ◽  
E. Mena ◽  
B. Miguel ◽  
E. San Fabian
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Teller Effect ◽  
Ab Initio Study ◽  
Jahn Teller ◽  
Jahn Teller Effect

Combined Matrix-Isolation Infrared and Theoretical DFT and ab Initio Study of the Nonionized Valine Conformers

1999 ◽  
Vol 103 (22) ◽  
pp. 4404-4412 ◽  
Author(s):  
S. G. Stepanian ◽  
I. D. Reva ◽  
E. D. Radchenko ◽  
L. Adamowicz
Keyword(s):  
Ab Initio ◽  
Matrix Isolation ◽  
Ab Initio Study ◽  
Combined Matrix

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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