Molecular Dissociation in Presence of a Catalyst II: The bond breaking role of the transition from virtual to localized states

TL;DR

This paper investigates a quantum dynamical phase transition during molecular dissociation near a catalyst, highlighting the transition from virtual to localized states as a key mechanism, and extends previous perpendicular approach studies.

Contribution

It introduces a novel understanding of dissociation as a phase transition involving virtual to localized state transitions, using a non-Hermitian Hamiltonian approach.

Findings

Dissociation involves an analytic discontinuity in quantum states.

Transition from virtual to localized states destabilizes the molecule.

Extends previous perpendicular approach results to parallel molecular axis.

Abstract

We address a molecular dissociation mechanism that is known to occur when a H 2 molecule approaches a catalyst with its molecular axis parallel to the surface. It is found that molecular dissociation is a form of quantum dynamical phase transition associated to an ana- lytic discontinuity of quite unusual nature: the molecule is destabilized by the transition from non-physical virtual states into actual local- ized states. Current description complements our recent results for a molecule approaching the catalyst with its molecular axis perpendicu- lar to the surface. Also, such a description can be seen as a further successful implementation of a non-Hermitian Hamiltonian in a well defined model.