A computer simulation study of local arrangements in disordered molecular crystals

Local molecular arrangements have been generated with the help of Monte Carlo computer simulation using experimentally measured short-range-order parameters in two isostructural (monoclinic) isomers of dibromodimethyldiethylbenzene. The computer program was based on the GC concept of Gehlen and Cohen modified for use with molecular cyrstals. It is seen that the atomic contact distances play an important role and the first nine short-range-order parameters were required to obtain a reliable picture of the structure of the disordered molecular crystal. Microstructures for the two isomers were found to be very similar. (orig.)