Quasi-elastic neutron spectroscopy and rotational potentials of methyl halides

Abstract

The methyl halides belong to the simplest organic molecules that contain CH3 groups. The lattice dynamics of these molecules were modeled recently based on the exact crystallographic structure and transferable pair potential parameters. Experiments were done using the NEAT spectrometer at BENSC, HMI, Germany and the BSJ spectrometer at FZJ, Germany to obtain values for the individual activation energy. The experimental values for the activation energies were used to refine the Fourier parameters of the individual rotational potential. Experimentally determined activation energies for all molecules, but the methyl fluoride, agree with single particle model predictions. Crown Copyright © 2006 Published by Elsevier B.V.