The C4H4•+Potential Energy Surface. 2. The Jahn−Teller Stabilization of Ionized Tetrahedrane and Its Rearrangement to Cyclobutadiene Radical Cation†,1

1997 ◽  
Vol 101 (21) ◽  
pp. 3918-3924 ◽  
Author(s):  
Vojtěch Hrouda ◽  
Thomas Bally ◽  
Petr Čársky ◽  
Pavel Jungwirth
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Radical Cation ◽  
Energy Surface ◽  
Jahn Teller

Triangulation of the Lowest Energy Sheet for Jahn-Teller Potential Energy Surfaces

1986 ◽  
Vol 41 (3) ◽  
pp. 532-534
Author(s):  
Ariel Fernández
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Potential Energy Surfaces ◽  
Lower Energy ◽  
Energy Surface ◽  
Teller Effect ◽  
Jahn Teller ◽  
Jahn Teller Effect ◽  
Energy Surfaces

The topology of the lower energy sheet for the Potential Energy Surface corresponding to the dynamic Jahn-Teller effect is obtained by means of homological techniques.

The Jahn—Teller potential energy surface of H+4

1992 ◽  
Vol 195 (4) ◽  
pp. 371-376 ◽  
Author(s):  
Pavel Jungwirth ◽  
Petr Čársky ◽  
Thomas Bally
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Jahn Teller

scholarly journals Density functional theory study of the Jahn-Teller effect in cobaltocene

2009 ◽  
Vol 81 (8) ◽  
pp. 1397-1411 ◽  
Author(s):  
Matija Zlatar ◽  
Carl-Wilhelm Schläpfer ◽  
Emmanuel Penka Fowe ◽  
Claude A. Daul
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Density Functional ◽  
Energy Surface ◽  
Minimum Energy ◽  
Normal Modes ◽  
Coupling Coefficients ◽  
Functional Theory ◽  
Jahn Teller

A detailed discussion of the potential energy surface of bis(cyclopentadienyl)cobalt(II), cobaltocene, is given. Vibronic coupling coefficients are calculated using density functional theory (DFT). Results are in good agreement with experimental findings. On the basis of our calculation there is no second-order Jahn–Teller (JT) effect as predicted by group theory. The JT distortion can be expressed as a linear combination of all totally symmetric normal modes of the low-symmetry, minimum-energy conformation. The out-of-plane ring deformation is the most important mode. The JT distortion is analyzed by seeking the path of minimal energy of the adiabatic potential energy surface.

Dimethyl Peroxide Radical Cation: A New Theoretical and Experimental Approach to the C2H6O•+2 Potential Energy Surface

1997 ◽  
Vol 3 (4) ◽  
pp. 626-638 ◽  
Author(s):  
Christoph A. Schalley ◽  
Andreas Fiedler ◽  
Georg Hornung ◽  
Ralf Wesendrup ◽  
Detlef Schröder ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Radical Cation ◽  
Experimental Approach ◽  
Energy Surface ◽  
Peroxide Radical

The C4H8.bul.+ potential energy surface. 1. The cyclobutane radical cation

1993 ◽  
Vol 115 (13) ◽  
pp. 5776-5782 ◽  
Author(s):  
Pavel Jungwirth ◽  
Petr Carsky ◽  
Thomas Bally
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Radical Cation ◽  
Energy Surface
Sign in / Sign up

Export Citation Format

Share Document