Free NH3 quantum rotations in Hofmann clathrates: structure factors and line widths studied by inelastic neutron scattering

Abstract

Abstract Quantum rotations of NH 3 groups in Hofmann clathrates Ni–Ni–C 6 H 6 and Ni–Ni–C 12 H 10 have been studied using inelastic neutron scattering. Calculations of the dynamical structure factor for a free uniaxial quantum rotor reproduce the neutron scattering data with respect to their Q - and T -dependence as well as the relative intensities for the 0 → 1, 0 → 2 and 1 → 2 transitions. Though the effective NH 3 rotation constant is different from the gas phase value, the effective radius of rotation (i.e., the average distance of protons from the rotation axis) is equal or very close to the geometrical value r = 0.94 A for a NH 3 group. Comparing the experimental data with the calculated dynamical structure factor for the 0 → 3 transition it could be shown, that the corresponding transition line, in contrast to transitions between j = 0,1,2 levels measured so far, has a finite width at T = 0 K.