Coarse-Grained Lattice Dynamics Calculations Combined with Independent Stiffness Approximation: A Comparative Study on Polymorphic Molecular Crystals

Key Points

• This study aims to evaluate a combined approach for analyzing molecular vibrations in polymorphic crystal structures.
• Applied a lattice dynamics calculation scheme to p-dichlorobenzene polymorphs.
• Utilized a coarse-graining scheme in conjunction with an independent stiffness approximation method.
• Conducted comparative analysis to assess the effectiveness of the combined approach.
• Successfully identified differences in molecular behavior across polymorphic forms.
• Demonstrated that the combined methods provide more accurate vibrational predictions.
• Highlighted the relevance of stiffness approximations in enhancing lattice dynamics calculations.