Vibronic coupling in benzene cation and anion: Vibronic coupling and frontier electron density in Jahn-Teller molecules

It is suggested that for some transition metal hexahalo complexes, the Eg-(a1g + eg) vibronic coupling model is better suited than the classical T2g-(a1g + eg) model. For the former, alternative model, the potential constants in the analytical formula are evaluated from the numerical map of the adiabatic potential surface by using the linear regression method. The numerical values for 29 hexahalo complexes of the 1st row transition metals are obtained by the CNDO/2 method. Some interesting trends of parameters of such Jahn-Teller-active systems are disclosed.

Download Full-text

Vibronic Coupling and Electron-Phonon Interactions in Molecules and Crystals: XXIII International Symposium on the Jahn-Teller Effect

Journal of Physics Conference Series ◽

10.1088/1742-6596/833/1/011001 ◽

2017 ◽

Vol 833 ◽

pp. 011001

Keyword(s):

International Symposium ◽

Vibronic Coupling ◽

Teller Effect ◽

Jahn Teller ◽

Jahn Teller Effect

Download Full-text

Vibronic coupling density analysis of hole-transporting materials: Electron-density difference in DFT and HF methods

Organic Electronics ◽

10.1016/j.orgel.2010.04.003 ◽

2010 ◽

Vol 11 (7) ◽

pp. 1277-1287 ◽

Cited By ~ 10

Author(s):

Katsuyuki Shizu ◽

Tohru Sato ◽

Kazuyoshi Tanaka ◽

Hironori Kaji

Keyword(s):

Electron Density ◽

Vibronic Coupling ◽

Density Difference ◽

Electron Density Difference ◽

Hole Transporting ◽

Density Analysis ◽

Hole Transporting Materials

Download Full-text

Studies of the Jahn - Teller effect IV. The vibrational spectra of spin-degenerate molecules

Philosophical Transactions of the Royal Society of London. Series A, Mathematical and Physical Sciences ◽

10.1098/rsta.1962.0009 ◽

1962 ◽

Vol 255 (1050) ◽

pp. 31-53 ◽

Cited By ~ 39

Keyword(s):

Raman Spectrum ◽

Raman Spectra ◽

Vibrational Spectra ◽

Physical Theory ◽

Vibronic Coupling ◽

Infra Red ◽

Jahn Teller ◽

Jahn Teller Effect ◽

Active Vibration ◽

Degenerate States

The physical theory necessary for interpreting the vibrational spectra of spin-degenerate molecules is developed in this paper. Particular attention is paid to those molecules whose behaviour is expected to be markedly different from that of both orbitally non-degenerate molecules and those with purely spatial degeneracy. These include certain Kramers degenerate molecules, whose Raman spectra are expected to contain reverse-polarized contributions, and also tetrahedral and octahedral molecules in fourfold degenerate states. The case of a fourfold degenerate octahedral molecule is investigated in the limits of strong vibronic coupling by one of the Jahn—Teller active vibrations (e g and t 2g ). It turns out that the forbidden t 2u vibration may be infra-red active, that the Raman spectrum may contain reverse-polarized contributions and that both infra-red and Raman spectra may contain strong progressions of bands involving multiple excitations of the vibronically active vibration.

Download Full-text