Quantum dynamics of coupled translational and rotational motions of H2 inside C60

Abstract

We report rigorous quantum calculations of the translation-rotation (T-R) eigenstates of the H2 molecule in C60. The resulting level structure can be explained in terms of a few dominant features. These include the coupling between the orbital and the rotational angular momenta of H2 to give the total angular momentum λ, and the splitting of the sevenfold degeneracy of T-R levels with λ=3 by the nonsphericity of C60, according to the rules of the icosahedral Ih group.