Role of short-range atom-atom forces in formation of the orientational structure of simple molecular crystals
Odessa National Economic University, 8 Preobrazhenskaya, Odessa 65082, Ukraine
Received October 24, 2018
An attempt is made to explain the appearance of certain phases having different orientational and spatial structures in the phase diagram of crystals formed by tetrahedral molecules. The classical Monte Carlo method is applied to solid heavy methane CD4 and the role of various contributions to the non-central intermolecular interactions in formation of the orientational structure in simple molecular crystals is assessed.
Key words: phase diagram, Monte Carlo simulation, heavy methane, molecular rotation, atom-atom interactions.