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A shell model for molecular crystals: Orthorhombic sulphur
Author(s) -
Luty T.,
Pawley G. S.
Publication year - 1975
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.2220690228
Subject(s) - orthorhombic crystal system , brillouin zone , goodness of fit , shell model , raman spectroscopy , shell (structure) , inelastic neutron scattering , neutron , materials science , neutron scattering , molecular physics , physics , crystallography , chemistry , atomic physics , condensed matter physics , optics , mathematics , nuclear physics , crystal structure , statistics , composite material
The recently proposed shell model for molecular crystals has been used in the case of orthorhombic sulphur. The value of the model is assessed by calculating a goodness of fit value using the measured zone‐centre mode frequencies. These measurements include Raman, IR, and inelastic neutron scattering results. The goodness of fit value is considerably better in the case of the shell model calculations than in the unpolarisable' molecule calculations. The model results are compared with neutron measurements throughout the Brillouin zone, showing scope for further improvement. Some suggestions for improvement are made.