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

Xu, Minzhong; Sebastianelli, Francesco; Gibbons, Brittney R.; Bačić, Zlatko; Lawler, Ronald; Turro, Nicholas J.

We report rigorous quantum calculations of the translation-rotation (T-R) eigenstates of the H_2 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 H_2 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 I_h group.


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Journal of Chemical Physics

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March 24, 2010