THE LIQUID STRUCTURE OF TRIFLUOROMETHANE

The liquid structure of trifluoromethane has been derived using a comb ination of neutron diffraction and molecular dynamics. Neutron diffrac tion experiments were carried out on trifluoromethane and deuterated t rifluoromethane at 153 K, and on deuterated trifluoromethane at 250 K. These liquids were simulated using the molecular dynamics package 'DL POLY'. Good fits were obtained to the experimental pair distribution f unctions and the experimental internal energy at 153 K and 250 K using a Lennard-Jones potential with partial charges. The simulation result s were used to analyse the intermolecular structure of the liquid. It was found that trifluoromethane adopts a well ordered, close-packed st ructure in which one hydrogen is shared between five fluorines.