Inelastic incoherent neutron scattering spectra at different temperatures and computer experiment for external phonon modes of naphthalene crystals

Abstract Inelastic incoherent neutron scattering spectra are given from naphthalene crystals at 4.7, 80, and 296 K in the region of external phonon modes. The formulation of a computer experiment to obtain information involved in experimental spectra is analyzed and the advantages of the direct spectral problem as a method of solution are shown. The solving of the problem is carried out in the harmonic and quasi‐harmonic approximations. The results are used to explain the observed temperature changes in the scattering spectra. Computer calculation sensitivity to structural data and parameters of interatomic potential is revealed. Parameter dependence of the crystal phonon density of states on temperature is established.

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