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The Journal of Chemical Physics

The origin of molecular distortions: A proposed experimental test

R. Englman, Tamás Vértesi

Published Aug 8, 2006• 10 citations
Publisher

Abstract

Bersuker and co-workers [Vibronic Interactions in Molecules and Crystals (Springer-Verlag, Berlin, 1989); Chem. Rev. 101, 1067 (2001); The Jahn-Teller Effect (Cambridge University Press, Cambridge, England, 2005); J. Chem. Phys. 124, 044321 (2006)] showed that the source of distortions from high symmetry configurations in molecules is vibrational-electronic (vibronic). It is here suggested that if one induces transitions by two consecutive operations (vibrational and electronic) performed in a given and in the reverse order, then the vibronic scenario gives different probabilities for the two orders, while an alternative scenario gives the same probability. The entanglement measure of the vibronic description is noted, and the broader aspect of the suggestion for experimentally testing state entanglements is discussed.

DOI
10.1063/1.2236111

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Bersuker and co-workers [Vibronic Interactions in Molecules and Crystals (Springer-Verlag, Berlin, 1989); Chem. Rev. 101, 1067 (2001); The Jahn-Teller Effect (Cambridge University Press, Cambridge, England, 2005); J. Chem. Phys. 124, 044321 (2006)] showed that the source of distortions from high symmetry configurations in molecules is vibrational-electronic (vibronic). It is here suggested that if one induces transitions by two consecutive operations (vibrational and electronic) performed in a given and in the reverse order, then the vibronic scenario gives different probabilities for the two orders, while an alternative scenario gives the same probability. The entanglement measure of the vibronic description is noted, and the broader aspect of the suggestion for experimentally testing state entanglements is discussed.
We consider the quantum entanglement of the electronic and vibrational degrees of freedom in molecules with tendencies towards double welled potentials. In these bipartite systems, the von Neumann entropy of the reduced density matrix is used to quantify the electron-vibration entanglement for the lowest two vibronic wavefunctions obtained from a model Hamiltonian based on coupled harmonic diabatic potential-energy surfaces. Significant entanglement is found only in the region in which the ground vibronic state contains a density profile that is bimodal (i.e., contains two separate local maxima). However, in this region two distinct types of density and entanglement profiles are found: one type arises purely from the degeneracy of energy levels in the two potential wells and is destroyed by slight asymmetry, while the other arises through strong interactions between the diabatic levels of each well and is relatively insensitive to asymmetry. These two distinct types are termed fragile degeneracy-induced entanglement and persistent entanglement, respectively. Six classic molecular systems describable by two diabatic states are considered: ammonia, benzene, BNB, pyridine excited triplet states, the Creutz-Taube ion, and the radical cation of the "special pair" of chlorophylls involved in photosynthesis. These chemically diverse systems are all treated using the same general formalism and the nature of the entanglement that they embody is elucidated.
We study the polaritonic states and dynamics of multiple Jahn-Teller (JT) active molecules coupled to the modes of a Fabry-Perot cavity. We find that collective effects dramatically alter the interplay of electronic, vibrational and cavity angular momenta, giving rise to markedly different polaritonic spectra and dynamics even when going from one to two JT molecules. Starting from the ground vibronic state, we find that JT molecules collectively coupled to a common cavity can access a cascade of high-angular-momentum vibronic states in the presence of a single cavity photon, in sharp contrast to the single molecule case where the range of accessible vibronic angular momentum values are bounded. The observable consequences are a broadening of the cavity-molecular polariton spectrum and a suppression of photon polarization dynamics under broadband excitation of the system. Our results uncover new pathways for vibronic angular momentum transfer unique to collective molecular polaritonics with potential implications for cavity-assisted photo-physics and photo-chemistry.
Atoms confined in optical tweezer arrays constitute a platform for the implementation of quantum computers and simulators. State-dependent operations are realized by exploiting electrostatic dipolar interactions that emerge, when two atoms are simultaneously excited to high-lying electronic states, so-called Rydberg states. These interactions also lead to state-dependent mechanical forces, which couple the electronic dynamics of the atoms to their vibrational motion. We explore these vibronic couplings within an artificial molecular system in which Rydberg states are excited under so-called facilitation conditions. This system, which is not necessarily self-bound, undergoes a structural transition between an equilateral triangle and an equal-weighted superposition of distorted triangular states (Jahn-Teller regime) exhibiting spin-phonon entanglement on a micrometer distance. This highlights the potential of Rydberg tweezer arrays for the study of molecular phenomena at exaggerated length scales.
Abstract We explore quantum correlations, in particular, quantum entanglement, among vibrational phonon modes as well as between electronic and vibrational degrees of freedom in molecular systems, described by Jahn-Teller mechanism. Specifically, to isolate and simplify the phonon- electron interactions in a complex molecular system, the basis of our discussions is taken to be the proposal of simulating two-frequency Jahn- Teller systems using superconducting circuit quantum electrodynamics systems (circuit QED) by Tekin Dereli and co-workers in 2012. We evaluate the quantum correlations, in particular entanglement between the vibrational phonon modes, and present analytical explanations using a single privileged Jahn-Teller mode picture. Furthermore, spin-orbit entanglement or quantum correlations between electronic and vibrational degrees of freedom are examined. We conclude by discussing experimental feasibility to detect such quantum correlations, considering the dephasing and decoherence in state-of-the-art superconducting two-level systems (qubits).