Pseudo-Jahn-Teller interaction among electronic resonant states of H3

TL;DR

This paper models the complex electronic resonant states of H3 using a generalized pseudo-Jahn-Teller approach, incorporating non-Hermitian Hamiltonians to describe autoionization and topological features relevant for dissociative recombination.

Contribution

It introduces a complex pseudo-Jahn-Teller model for H3 resonant states, combining electron scattering calculations with a non-Hermitian Hamiltonian framework.

Findings

Computed potential energies and autoionization widths using complex Kohn variational method.

Extracted complex model parameters through least-square fitting.

Characterized non-adiabatic coupling and geometric phase effects.

Abstract

We study the electronic resonant states of H3 with energies above the potential energy surface of the H3+ ground state. These resonant states are important for the dissociative recombination of H3+ at higher collision energies, and previous studies have indicated that these resonant states exhibit a triple intersection. We introduce a complex generalization of the pseudo-Jahn-Teller model to describe these resonant states. The potential energies and the autoionization widths of the resonant states are computed with electron scattering calculations using the complex Kohn variational method, and the complex model parameters are extracted by a least-square fit to the results. This treatment results in a non-Hermitian pseudo-Jahn-Teller Hamiltonian describing the system. The non-adiabatic coupling and geometric phase are further calculated and used to characterize the enriched topology of the complex adiabatic potential energy surfaces.