Infrared spectroscopy of small-molecule endofullerenes

Abstract

Hydrogen is one of the few molecules which has been incarcerated in the molecular cage of C${}_{60}$ and forms endohedral supramolecular complex H${}_2$@C${}_{60}$. In this confinement hydrogen acquires new properties. Its translational motion becomes quantized and is correlated with its rotations. We applied infrared spectroscopy to study the dynamics of hydrogen isotopologs H${}_2$, D${}_2$ and HD incarcerated in C${}_{60}$. The translational and rotational modes appear as side bands to the hydrogen vibrational mode in the mid infrared part of the absorption spectrum. Because of the large mass difference of hydrogen and C${}_{60}$ and the high symmetry of C${}_{60}$ the problem is identical to a problem of a vibrating rotor moving in a three-dimensional spherical potential. The translational motion within the C${}_{60}$ cavity breaks the inversion symmetry and induces optical activity of H${}_2$. We derive potential, rotational, vibrational and dipole moment parameters from the analysis of the infrared absorption spectra. Our results were used to derive the parameters of a pairwise additive five-dimensional potential energy surface for H${}_2$@C${}_{60}$. The same parameters were used to predict H${}_2$ energies inside C${}_{70}$[Xu et al., J. Chem. Phys., {\bf 130}, 224306 (2009)]. We compare the predicted energies and the low temperature infrared absorption spectra of H${}_2$@C${}_{70}$.

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References in corpus (5)

• Rotor in a Cage: Infrared Spectroscopy of an Endohedral Hydrogen-Fullerene Complex
• Raman Spectroscopic Investigation of H2, HD, and D2 Physisorption on Ropes of Single-Walled, Carbon Nanotubes
• Rotational and Vibrational Dynamics of Interstitial Molecular Hydrogen
• Quantum Dynamics of a Hydrogen Molecule Confined in a Cylindrical Potential
• Superposition of Quantum and Classical Rotational Motions in Sc2C2@C84 Fullerite

Cited by in corpus (4)

• Ground states of linear rotor chains via the density matrix renormalization group
• Near- and Mid-IR Gas-Phase Absorption Spectra of H2@C60+-He
• Algebraic theory of endohedrally confined diatomic molecules: application to H${}_2$@C${}_{60}$
• Experimental Determination of the Interaction Potential between a Helium Atom and the Interior Surface of a C60 Fullerene Molecule