Self‐Consistent Phonon Calculation for Hexamethylenetetramine Molecular Crystals

Abstract

Abstract The self‐consistent phonon approximation is formulated for crystals with orientational degrees of freedom. The lattice dynamics regarded as a function of temperature and pressure is calculated for hexamethylenetetramine in the “6‐exp” atom‐atom approximation. Good agreement of the calculated lattice constant, phonon frequencies, and elastic moduli with experimental data is obtained.

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DOI

10.1002/pssb.2220760118

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