Der Jahn-Teller-Effekt

Gebhardt, W

doi:10.1016/b978-0-08-015543-2.50008-5

Cited by 1 publication

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“…The experimental observation and theoretical modeling of such spontaneous Jahn-Teller distortions are now well-established aspects of electronic spectroscopy [3][4][5][6][7][8][9]. The Jahn-Teller stabilization energies of the distorted structures are typically in the range 500 to 5,000 cm -1 [3], which has a profound impact on the electronic spectroscopy of small systems such as C 5 H 5 , CH 3 O and Ag 3 .…”

Section: Introductionmentioning

confidence: 99%

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The vibrational Jahn–Teller effect in E⊗e systems

et al. 2015

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The Jahn-Teller theorem is applied in the vibrational context where degenerate highfrequency vibrational states (E) are considered as adiabatic functions of low-frequency vibrational coordinates (e). For CH 3 CN and Cr(C 6 H 6)(CO) 3 , the global minimum of the nondegenerate electronic potential energy surface occurs at the C 3v geometry, but in CH 3 OH, the equilibrium geometry is far from the C 3v reference geometry. In the former cases, the computed spontaneous Jahn-Teller distortion is exceptionally small. In methanol, the vibrational Jahn-Teller interaction results in the splitting of the degenerate E-type CH stretch into what have been traditionally assigned as the distinct ν 2 and ν 9 vibrational bands. The ab initio vibrational frequencies are fit precisely by a two-state high-order Jahn-Teller Hamiltonian (A. Viel, W. Eisfeld, J Chem Phys 120 (2004) 4603-4613). The presence of vibrational conical intersections, including 7 for CH 3 OH, has implications for spectroscopy, for geometric phase, and for ultrafast localized non-adiabatic energy transfer.

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Section: Introductionmentioning

confidence: 99%

“…To evaluate the spontaneous distortion attributable to the vibrational Jahn-Teller effect, we consider only terms up to ρ 2 in Eqs. (6) to (14). Then Eq.…”

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confidence: 99%