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J Chem Phys. 2009 Feb 28;130(8):081103. doi: 10.1063/1.3080163.

Rotor in a cage: Infrared spectroscopy of an endohedral hydrogen-fullerene complex.

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  • 1School of Chemistry, Southampton University, Southampton SO17 1BJ, United Kingdom.


We report the observation of quantized translational and rotational motion of molecular hydrogen inside the cages of C(60). Narrow infrared absorption lines at the temperature of 6 K correspond to vibrational excitations in combination with translational and rotational excitations and show well-resolved splittings due to the coupling between translational and rotational modes of the endohedral H(2) molecule. A theoretical model shows that H(2) inside C(60) is a three-dimensional quantum rotor moving in a nearly spherical potential. The theory provides both the frequencies and the intensities of the observed infrared transitions. Good agreement with the experimental results is obtained by fitting a small number of empirical parameters to describe the confining potential, as well as the relative concentration of ortho- and para-H(2).

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