Calculation of the effect of the Debye–Waller factor on the intensities of molecular modes measured by neutron inelastic scattering. Application to hexamethylenetetramine

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Abstract
The neutron inelastic scattering spectra (NIS) of hexamethylenetetramine (HMT) have been measured at several temperatures: 5, 60, 150, 250, and 310 K. A method for simulating these NIS spectra is presented. It includes the contributions from the fundamentals and from the multiphonon due to the lattice modes. The effect of the lattice Debye–Waller factor on the NIS spectra of HMT is calculated as a function of temperature and neutron momentum transfer. A partial reassignment and a new force field is proposed for this molecule, they are based on the NIS frequencies and intensities of HMT‐h 1 2 and HMT‐d 1 2.

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