Ab Initio MCSCF Study on Eight π-Electron Heterocyclic Conjugated Systems:  Energy Component Analysis of the Pseudo-Jahn−Teller Distortion from Planarity

2001 ◽  
Vol 105 (8) ◽  
pp. 1334-1342 ◽  
Author(s):  
Azumao Toyota ◽  
Masahiro Shiota ◽  
Yukihiko Nagae ◽  
Shiro Koseki
Keyword(s):  
Ab Initio ◽  
Component Analysis ◽  
Energy Component ◽  
Teller Distortion ◽  
Conjugated Systems ◽  
Jahn Teller ◽  
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
Sign in / Sign up

Export Citation Format

Share Document