Quantum-ionic features in the absorption spectra of homonuclear diatomic molecules

TL;DR

This paper demonstrates that quantum mechanical treatment of ions in homonuclear diatomic molecules reveals new features in their absorption spectra, influenced by initial conditions, mass, and charge, with a model quantifying these effects.

Contribution

It introduces a novel model to describe quantum ionic effects in molecular absorption spectra and analyzes how these features depend on molecular parameters.

Findings

Spectral peak energies and widths vary with initial configuration, mass, and charge.

Quantum ionic effects lead to additional features in absorption spectra.

The model accurately predicts peak shifts and broadenings based on mass.

Abstract

We show that additional features can emerge in the linear absorption spectra of homonuclear diatomic molecules when the ions are described quantum mechanically. In particular, the widths and energies of the peaks in the optical spectra change with the initial configuration, mass, and charge of the molecule. We introduce a model that can describe these features and we provide a quantitative analysis of the resulting peak energy shifts and width broadenings as a function of the mass.