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arXiv · 1605.00145

Algebraic theory of endohedrally confined diatomic molecules: application to H$_2$@C$_{60}$

Lorenzo Fortunato·Francisco Perez-Bernal
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Abstract

A simple and yet powerful approach for modeling the structure of endohedrally confined diatomic molecules is introduced. The theory, based on a u(4)+u(3) dynamical algebra, combines u(4), the vibron model dynamical algebra, with a u(3) dynamical algebra that models a spherically symmetric three dimensional potential. The first algebra encompasses the internal roto-vibrations degrees of freedom of the molecule, while the second takes into account the confined molecule center-of-mass degrees of freedom. A resulting subalgebra chain is connected to the underlying physics and the model is applied to the prototypical case of H2 caged in a fullerene molecule. The spectrum of the supramolecular complex H2@C60 is described with a few parameters and predictions for not yet detected levels are made. Our fits suggest that the quantum numbers of a few lines should be reassigned to obtain better agreement with data.

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Lorenzo Fortunato, Francisco Perez-Bernal. 2016-04-30. Algebraic theory of endohedrally confined diatomic molecules: application to H$_2$@C$_{60}$. https://doi.org/10.1103/physreva.94.032508

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