STRUCTURAL AND DYNAMICAL PROPERTIES OF HCL DISSOLVED IN CCL4 - A MOLECULAR-DYNAMICS STUDY

Molecular dynamics simulation was used to study the local structure an d the single-molecule dynamical properties of HCl dissolved in liquid CCl4. The intermolecular interactions between solute and solvent molec ules were investigated and an accurate effective potential model was p roposed. The local structure of HCl in the solution is well described in terms of the calculated relevant pair distribution functions. The l inear and angular velocity, the torque and the center of mass total fo rce, as well as the first-and second-order reorientational autocorrela tion functions (ACFs) have been obtained and discussed. Finally, this study has shown that on the basis of the proposed potential the predic ted rotational dynamics of the solute molecule are in successful agree ment with experimental infrared results reported in the past. (C) 1998 Elsevier Science B.V.