Ab Initio MCSCF Study on the Pseudo-Jahn−Teller Distortion from Planarity in Cycloheptatriene, Heptalene, and Heptafulvalene

2000 ◽  
Vol 104 (22) ◽  
pp. 5343-5350 ◽  
Author(s):  
Azumao Toyota ◽  
Shiro Koseki ◽  
Masahiro Shiota
Keyword(s):  
Ab Initio ◽  
Teller Distortion ◽  
Jahn Teller ◽  
Jahn Teller Distortion

Ab initio MO study of the Jahn—Teller distortion of the borazine and benzene cations

1983 ◽  
Vol 104 (3-4) ◽  
pp. 489-494 ◽  
Author(s):  
Hiroshi Kato ◽  
Kimihiko Hirao ◽  
Mitsuru Sano
Keyword(s):  
Ab Initio ◽  
Teller Distortion ◽  
Jahn Teller ◽  
Ab Initio Mo ◽  
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

Ab initio study of the Jahn–Teller distortion in the B4+

2002 ◽  
Vol 583 (1-3) ◽  
pp. 63-68 ◽  
Author(s):  
C.L. Yang ◽  
Z.H. Zhang ◽  
T.Q. Ren ◽  
R. Wang ◽  
Z.H. Zhu
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Teller Distortion ◽  
Jahn Teller ◽  
Jahn Teller Distortion

Ab initio investigation of the Jahn–Teller distortion effect on the stabilizing lithium intercalated compounds

2005 ◽  
Vol 92 (2-3) ◽  
pp. 499-504 ◽  
Author(s):  
T. Amriou ◽  
B. Khelifa ◽  
H. Aourag ◽  
S.M. Aouadi ◽  
C. Mathieu
Keyword(s):  
Ab Initio ◽  
Teller Distortion ◽  
Intercalated Compounds ◽  
Distortion Effect ◽  
Jahn Teller ◽  
Jahn Teller Distortion
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