Endohedrally confined hydrogen atom with a moving nucleus

TL;DR

This study investigates a hydrogen atom with a moving nucleus confined within spherical cavities and fullerene cages, revealing how confinement conditions influence the atom's properties and localization behavior.

Contribution

It introduces a model considering the nucleus's motion, differing from previous fixed-proton models, and analyzes how confinement affects hydrogen atom localization.

Findings

Proton position is highly sensitive to confinement conditions.

Localization of the atom varies significantly across different states.

Crossing phenomena occur with changes in cage strength and mass.

Abstract

We studied the hydrogen atom as a system of two quantum particles in different confinement conditions; a spherical-impenetrable-wall cavity and a fullerene molecule cage. The motion is referred to the center of spherical cavities, and the Schr\"{o}dinger equation solved by means of a Generalized Sturmian Function expansion in spherical coordinates. The solutions present different properties from the ones described by the many models in the literature, where the proton is fixed in space and only the electron is considered as a quantum particle. Our results show that the position of the proton (i.e. the center of mas of the H atom) is very sensitive to the confinement condition, and could vary substantially from one state to another, from being sharply centered to being localized outside the fullerene molecule. Interchange of the localization characteristics between the states when varying the strength of the fullerene cage and mass occurred through crossing phenomena.