Anomalous molecular dynamics in the vicinity of conical intersections

TL;DR

This paper explores unusual molecular dynamics near conical intersections, linking condensed matter physics concepts like the spin Hall effect to molecular vibrations, and demonstrates these phenomena in realistic molecules such as Li3.

Contribution

It introduces a dual gauge theory to explain anomalous dynamics in molecular systems, connecting condensed matter physics with molecular vibrational behavior.

Findings

Anomalous dynamics in the Exe Jahn-Teller model explained by dual gauge theory.

Identification of a molecular spin Hall effect.

Realistic demonstration in Li3 molecule.

Abstract

Conical intersections between molecular electronic potential surfaces greatly affect various properties of the molecule. Molecular gauge theory is capable of explaining many of these often unexpected phenomena deriving from the physics of the conical intersection. Here we give an example of anomalous dynamics in the paradigm of the Exe Jahn-Teller model, which does not allow a simple explenation in terms of standard molecular gauge theory. By introducing a dual gauge theory, we unwind this surprising behavior by identifying it with an intrinsic spin Hall effect. Thus, this work link knowledge of condensed matter theories with molecular vibrations. Furthermore, via ab initio calculations the findings are as well demonstrated to appear in realistic systems such as the Li3 molecule.