ChemInform Abstract: Jahn-Teller Distortion Predicted for Metallocarbohedrenes: An ab initio SCF Geometry Optimization of the Lowest Singlet and Triplet States of Ti8C12 in the Th and D2h Point Groups.

ChemInform ◽  
2010 ◽  
Vol 24 (7) ◽  
pp. no-no
Author(s):  
M.-M. ROHMER ◽  
P. DE VAAL ◽  
M. BENARD
Keyword(s):  
Ab Initio ◽  
Geometry Optimization ◽  
Triplet States ◽  
Teller Distortion ◽  
Jahn Teller ◽  
Singlet And Triplet States ◽  
Point Groups ◽  
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
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