H2 in solid C60: coupled translation-rotation eigenstates in the octahedral interstitial site from quantum five-dimensional calculations.

摘要: We report rigorous quantum five-dimensional (5D) calculations of the coupled translation-rotation (TR) energy levels and wave functions an H2 molecule, in ground (ν = 0) vibrationally excited 1) states, confined inside octahedral interstitial site solid C60 with S6 symmetry. Translational rotational excitations this nanocavity have been measured by inelastic neutron scattering (INS) infrared (IR) spectroscopy, enabling direct comparison between theory experiment. A pairwise additive 5D intermolecular potential surface (PES) was employed calculations. The cover range energies types translational guest molecule which go substantially beyond those considered earlier theoretical investigations system, revealing new information about TR level structure. computed j 1 2 their splittings, as well fundamental, are semi-quantitative agreement available INS IR data, indicating need for a more accurate PES. Our reveal strong dependence levels, particular on setting angle defines orientation molecules relative to local threefold axes.