Jahn–Teller Distortions and Excitation Energies in

Vibronic coupling in the icosahedralC602+Jahn-Teller cation: Repercussions of the nonsimple reducibility of theH⊗HHands1, Dunn2, Diery3 et al. 2006Phys. Rev. B11070View full textAdd to dashboardCite

“…This confirms that the minima are either of D 5d , D 3d , D 2h , or C 2h symmetry. 8,9 In order to understand the relationships between the different symmetries, it is useful to calculate the minimum energy possible for each symmetry as a function of ␤. It can be shown that ͑at least͒ one point of each symmetry can be generated by considering the coordinates Q , Q ⑀ , and Q z only ͑with Q x = Q y =0͒.…”

“…Manini and co-workers 8,9 using results from their earlier ab initio density-functional calculations for the single-hole vibronic coupling constants, 7 predicted that the minima in the lowest APES for C 60 2+ will be of D 2h symmetry. Our results confirm that the symmetry is D 2h for the coupling parameters, mixing angles, vibrational frequencies, and term splittings reported in the literature.…”

“…4 For C 60 cations, 15 minima of D 2h symmetry or 30 minima of C 2h symmetry are possible in addition to D 3d and D 5d minima. 8,9 Using JT coupling parameters calculated for C 60 2+ , 7 the overall symmetry of JT distortions of the C 60 2+ ion has previously been calculated to be D 2h . 8 In this paper, we will confirm that the distortional symmetry is most likely D 2h .…”

Low-energy excitations of a linearly Jahn-Teller coupled orbital quintet

“…The rapid decrease in GS energy at weak coupling is due to the large drop in quantum kinetic energy in the transition from harmonic oscillations around one isolated adiabatic minimum to rapid tunneling among 10 shallow minima. As these minima move apart, tunneling is suppressed, and the plotted energy difference turns back up to the strong-coupling value (3 −1/2 − 1) ω, which measures the zero-point energy gain due to phonon softening at the anisotropic JT minima [1,31]. Indeed, the secondorder expansion of the lowest APES around any of the equivalent JT minima yields two normal modes (of symmetry A 1 and A 2 in the local D 3 group) both of frequency ω, plus a twofold-degenerate softer mode (of symmetry E) of frequency 3 −1/2 ω.…”

Berry phase and entanglement in the icosahedralH⊗(g⊕2h)Jahn-Teller system with trigonal minima

“…1 Several studies aim to establish the relevant vibronic coupling constants and the nature of the ground state. 2 Concomitantly, theoretical investigations continue to concentrate on the intricate topology and dynamic symmetries of icosahedral Jahn-Teller problems. Special attention is given to the ground-state crossover which was found by Moate et al in a model study of the H h problem.…”