Infrared spectroscopy of an endohedral water in fullerene.

An infrared absorption spectroscopy study of the endohedral water molecule in a solid mixture of H₂O@C₆₀ and C₆₀ was carried out at liquid helium temperature. From the evolution of the spectra during the ortho–para conversion process, the spectral lines were identified as para-H₂O and ortho-H₂O transitions. Eight vibrational transitions with rotational side peaks were observed in the mid-infrared: ω₁, ω₂, ω₃, 2ω₁, 2ω₂, ω₁ + ω₃, ω₂ + ω₃, and 2ω₂ + ω₃. The vibrational frequencies ω₂ and 2ω₂ are lower by 1.6% and the rest by 2.4%, as compared to those of free H₂O. A model consisting of a rovibrational Hamiltonian with the dipole and quadrupole moments of H₂O interacting with the crystal field was used to fit the infrared absorption spectra. The electric quadrupole interaction with the crystal field lifts the degeneracy of the rotational levels. The finite amplitudes of the pure v₁ and v₂ vibrational transitions are consistent with the interaction of the water molecule dipole moment with a lattice-induced electric field. The permanent dipole moment of encapsulated H₂O is found to be 0.50 ± 0.05 D as determined from the far-infrared rotational line intensities. The translational mode of the quantized center-of-mass motion of H₂O in the molecular cage of C₆₀ was observed at 110 cm⁻¹ (13.6 meV). [ABSTRACT FROM AUTHOR]