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arXiv · 2108.12221

Experimental Determination of the Interaction Potential between a Helium Atom and the Interior Surface of a C60 Fullerene Molecule

G. R. Bacanu·T. Jafari·M. Aouane·J. Rantaharju·M. Walkey·G. Hoffman·A. Shugai·U. Nagel·M. J. Ruiz·A. J. Horsewill·S. Rols·T. R{õ}{õ}m·R. J. Whitby·M. H. Levitt
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Abstract

The interactions between atoms and molecules may be described by a potential energy function of the nuclear coordinates. Non-bonded interactions are dominated by repulsive forces at short range and attractive dispersion forces at long range. Experimental data on the detailed interaction potentials for non-bonded interatomic and intermolecular forces is scarce. Here we use terahertz spectroscopy and inelastic neutron scattering to determine the potential energy function for the non-bonded interaction between single He atoms and encapsulating C60 fullerene cages, in the helium endofullerenes 3He and 4He, synthesised by molecular surgery techniques. The experimentally derived potential is compared to estimates from quantum chemistry calculations, and from sums of empirical two-body potentials.

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G. R. Bacanu, T. Jafari, M. Aouane, J. Rantaharju, M. Walkey, G. Hoffman, A. Shugai, U. Nagel, M. J. Ruiz, A. J. Horsewill, S. Rols, T. R{õ}{õ}m, R. J. Whitby, M. H. Levitt. 2021-08-27. Experimental Determination of the Interaction Potential between a Helium Atom and the Interior Surface of a C60 Fullerene Molecule. https://doi.org/10.1063/5.0066817

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