Endohedrally confined hydrogen atom with a moving nucleus

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 refers to the center of spherical cavities and the Schrödinger equation is 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 found 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 mass 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.