Molecular dynamic computer experiments on the structure of amorphous selenium

Abstract

This work demonstrates the feasibility of deriving intramolecular atomic interaction potentials by fitting the results of molecular dynamic model calculations to experimental data - specifically, to atomic radial pair distribution functions (diffraction data) and vibrational frequencies (optical data). An intermolecular atomic distribution function is also derived for amorphous selenium, on the basis of the model calculations and the presumption of predominantly ring-type molecular units.