Symmetry and Topology in Wavepacket Dynamics near Conical Intersections

Abstract

Whether topology directly shapes chemical dynamics remains an open question in theoretical chemistry. The issue arises because degeneracies of adiabatic electronic states can generate nontrivial topological structure, and such degeneracies are common in polyatomic molecules. Existing work has largely emphasized static characterizations and dynamical studies of low-energy, highly symmetric models. Here we develop a symmetry-based analysis of nonadiabatic dynamics in two-state conical-intersection models that is predictive without invoking topological invariants. We show that the nodal-line structures associated with dynamics near a conical intersection are robust in highly symmetric settings, but should not in general be expected to persist once the relevant symmetry is broken.