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

The Journal of Physical Chemistry A ◽

10.1021/jp000039q ◽

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

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

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(83)80198-5 ◽

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

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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.

10.1002/chin.199307002 ◽

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

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Ab initio and density functional study of the Jahn-Teller distortion in the silane radical cation

Chemical Physics Letters ◽

10.1016/s0009-2614(96)01152-9 ◽

1996 ◽

Vol 262 (6) ◽

pp. 782-788 ◽

Author(s):

Frank De Proft ◽

Paul Geerlings

Keyword(s):

Ab Initio ◽

Radical Cation ◽

Density Functional ◽

Functional Study ◽

Teller Distortion ◽

Density Functional Study ◽

Jahn Teller ◽

Jahn Teller Distortion

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The effect of uniaxial stress on magneto-electronic properties and band Jahn–Teller distortion of Ni2MnGa Heusler alloy: an ab initio study

The Philosophical Magazine A Journal of Theoretical Experimental and Applied Physics ◽

10.1080/14786435.2021.2017500 ◽

2021 ◽

pp. 1-16

Author(s):

El Habib Abbes ◽

Hamza Abbassa ◽

Said Meskine ◽

Abdesamed Benbedra ◽

Abdelkader Boukortt

Keyword(s):

Ab Initio ◽

Electronic Properties ◽

Heusler Alloy ◽

Uniaxial Stress ◽

Ab Initio Study ◽

Teller Distortion ◽

Jahn Teller ◽

Jahn Teller Distortion

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Monitoring LaMnO 3 Jahn–Teller distortion via electric-field gradient ab initio calculations

Electronic Structure ◽

10.1088/2516-1075/ab4ed6 ◽

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

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Vibrational analyses of the tetrathiosquarate ion based on ab initio molecular orbital and density functional calculations: Effect of the Jahn-Teller distortion in the excited electronic state on Raman intensities

Chemical Physics ◽

10.1016/s0301-0104(97)00002-5 ◽

1997 ◽

Vol 216 (1-2) ◽

pp. 67-79 ◽

Author(s):

Hajime Torii ◽

Mitsuo Tasumi ◽

Ian M. Bell ◽

Robin J.H. Clark

Keyword(s):

Ab Initio ◽

Electronic State ◽

Molecular Orbital ◽

Density Functional Calculations ◽

Density Functional ◽

Excited Electronic State ◽

Teller Distortion ◽

Jahn Teller ◽

Raman Intensities ◽

Jahn Teller Distortion

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Ab initio MO study of the C60 anion radical: the Jahn—Teller distortion and electronic structure

Chemical Physics Letters ◽

10.1016/0009-2614(92)85952-7 ◽

1992 ◽

Vol 196 (1-2) ◽

pp. 191-196 ◽

Author(s):

Nobuaki Koga ◽

Keiji Morokuma

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Anion Radical ◽

Teller Distortion ◽

Jahn Teller ◽

Ab Initio Mo ◽

Jahn Teller Distortion

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

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(01)00801-6 ◽

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

The Journal of Physical Chemistry A ◽

10.1021/jp003102k ◽

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

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

Materials Chemistry and Physics ◽

10.1016/j.matchemphys.2005.01.061 ◽

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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