Rotational dynamics of methyl groups in m-xylene

Abstract

Methyl group dynamics of m-xylene was investigated by using incoherent inelastic and quasi-elastic neutron scattering. Inelastic measurements were carried out at the high flux backscattering spectrometer HFBS at the National Institute of Standards, quasi-elastic measurements at the time-of-flight spectrometer NEAT at the Hahn-Meitner-Institute. Rotational potentials are derived which describe the tunnel splittings, first librational, and activation energies of the two inequivalent CH(3) groups. Indications for coupling of the methyl rotation to low-energy phonons have been found. The finite width of one tunneling transition at He temperature is described by direct methyl-methyl coupling. The combined results of the experiments and the calculations allow a unique assignment of rotor excitations to crystallographic sites.