Related papers: Electronic Structure of the Solvated Benzene Radic…
The benzene radical anion is an important intermediate in the Birch reduction of benzene by solvated electrons in liquid ammonia. Beyond organic chemistry, it is an intriguing subject of spectroscopic and theoretical studies due to its rich…
The benzene radical anion, well-known in organic chemistry as the first intermediate in the Birch reduction of benzene in liquid ammonia, exhibits intriguing properties from the point of view of quantum chemistry. Notably, it has the…
The benzene cation (C6H6+) has a doublet (e_{1g}) ground state in hexagonal ring (D_{6h}) geometry. Therefore a Jahn-Teller (JT) distortion will lower the energy. The present theoretical study yields a model Huckel-type Hamiltonian that…
Birch reduction is a time-proven way to hydrogenate aromatic hydrocarbons (such as benzene), which relies on the reducing power of electrons released from alkali metals into liquid ammonia. We have succeeded to characterize the key…
The Jahn-Teller effect (JTE) reduces the geometrical symmetry of a system with degenerate electronic states via vibronic coupling, playing a pivotal role in molecular and condensed systems. In this Letter, we propose that vibrational…
Circularly polarized femtosecond UV laser pulse can remove a {\pi} electron from benzene in such a way that the leftover hole circulates around the cation as a persistent ring current. We investigate the time dependent strength of the…
The electron-phonon interaction in $C_{70}$ anions is studied by making use of a lattice relaxation approach. We find there exists a Jahn-Teller effect in $C_{70}^{3-}$ system, due to an extra electron being doped to the double degenerate…
The Jahn-Teller effect explains distortions and non-degenerate energy levels in molecular and solid-state physics via a coupling of effective spins to collective bosons. Here we propose and theoretically analyze the quantum simulation of a…
Unstable zone-boundary phonon modes drive atomic displacements linked to a rich array of properties. Yet, the electronic origin of the instability remains to be clearly explained. Here, we propose that bonding interaction between Bloch…
We study effects of electron-electron interactions on the steady-state characteristics of a hexagonal molecular ring in a magnetic field, as a model for a benzene molecular junction. The system is driven out of equilibrium by applying a…
The Jahn-Teller effect (JTE) is central to the understanding of the physical and chemical properties of a broad variety of molecules and materials. Whereas the manifestations of the JTE on stationary properties of matter are relatively well…
A simple model of electron-vibron interactions in buckminsterfullerene ions is solved semiclassically. Electronic degeneracies of C$_{60}$$^{n-}$ induce dynamical Jahn-Teller distortions, which are unimodal for $n\!\ne\!3$ and bimodal for…
We demonstrate that Berry phases may greatly affect the dynamics of spin-orbit coupled Bose-Einstein condensates. The effective model Hamiltonian under consideration is shown to be equivalent to the Exe Jahn-Teller model first introduced in…
We present a description of the electronic structure of xenon within the density-functional theory formalism with the goal of accurately modeling dark-matter-induced ionisation in liquid xenon detectors. We compare the calculated electronic…
Direct analytical and numerical calculation show that two-electron atomic configuration can be unstable with respect to a static or dynamic shift of the electron shells. This enables to develop a so called non-rigid shell model for a…
Boron nitride (BN) is a structurally versatile insulator since it can be found in several crystalline structures with interesting mechanical and electrical properties, making this material attractive for technological applications. Seeking…
Benzene, a hexagonal molecule with formula C$_6$H$_6$, is one of the most important aromatic hydrocarbons. Its structure arises from the $sp^{2}$ hybridization from which three in-plane $\sigma$-bonds are formed. A fourth $\pi$-orbital…
The dynamical Jahn-Teller effect of C$_{60}^{n-}$ anions ($n = $ 1-5) is studied using the numerical diagonalization of the linear $p^n \otimes 8d$ Jahn-Teller Hamiltonian with the currently established coupling parameters. It is found that…
Using a semiclassical continuum model of an electron in a deformable molecular crystal, some properties of multicomponent generalizations of the polaron--``vector polarons''-- are elucidated. Analytical solutions for the case of two…
Analysis of the intriguing physical properties of the dodecaborides, $R$B$_{12}$, requires accurate data on their crystal structure. We show that a simple cubic model fits well with the atomic positions in the unit cell but cannot explain…