Decoupling transformation approach to the lattice vibrations of molecular crystals: Hexamethylenetetramine

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Abstract

The decoupling transformation method as applied to lattice vibrations is reformulated in terms of the concept of partitioning crystals into regions with periodic boundary conditions—cyclic regions. Values of force constants for the hexamethylenetetramine system are determined using the decoupling transformation scheme which are consistent with results in the literature. An interpolation formula and its modification are established for constructing the lattice dynamical maxtix of molecular crystals and applied successfully to the above physical system as well. More aspects of the decoupling transformation are pointed out in detail. Copyright © 1986 American Institute of Physics.
Original languageEnglish
Pages (from-to)6376-6382
JournalJournal of Chemical Physics
Volume84
Issue number11
DOIs
Publication statusPublished - 1986

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Methenamine
hexamethylenetetramine
Molecular crystals
Lattice vibrations
lattice vibrations
Crystal lattices
decoupling
Interpolation
Crystals
crystals
interpolation

Citation

Yeung, Y. Y. (1986). Decoupling transformation approach to the lattice vibrations of molecular crystals: Hexamethylenetetramine. The Journal of Chemical Physics, 84(11), 6376-6382. doi: 10.1063/1.450730