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Lattice dynamics of bromotrifluoromethane
Author(s) -
Zeng W. Y.,
Anderson A.
Publication year - 1996
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221930209
Subject(s) - intramolecular force , intermolecular force , van der waals force , lattice constant , lattice (music) , force constant , halogen , lattice vibration , materials science , chemistry , thermodynamics , crystallography , computational chemistry , condensed matter physics , physics , molecule , phonon , diffraction , stereochemistry , quantum mechanics , organic chemistry , acoustics , alkyl
The vibrations of crystalline bromotrifluoromethane at low temperatures are represented by a simple force constant model. Sixteen adjustable parameters (ten intermolecular and six intramolecular) are used to calculate the frequencies of twenty‐one lattice modes and thirty‐six components of internal modes, and good agreement with recent spectroscopic results is obtained. Principal intermolecular interactions, primarily between various pairs of halogen atoms, are identified and appear to be of the standard van der Waals type. As a result, intramolecular force constants are only slightly changed from their gas phase values.