Portal de Periódicos da CAPES

A shell model for molecular crystals: Orthorhombic sulphur

1975; Wiley; Volume: 69; Issue: 2 Linguagem: Inglês

10.1002/pssb.2220690228

1521-3951

Tadeusz Luty, G. S. Pawley,

Organic and Molecular Conductors Research

Abstract 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.