Lattice dynamics and thermal parameters in azahydrocarbons

Abstract

Lattice frequencies and crystallographic thermal parameters are calculated for some azahydrocarbons with the external Born-von Karman formalism using an atom-atom potential model which accounts explicitly for electrostatic interactions modelled as atomic point charges. Results are satisfactory, encouraging the application of this procedure to a wider range of molecular crystals. Comparison of calculated thermal parameters with experimental data obtained with different techniques increases the need for reliable experimental thermal parameters in order to make meaningful deductions.