Structural and dynamical properties of HCl dissolved in CCl4. A molecular dynamics study Original Research Article

Molecular dynamics simulation was used to study the local structure and the single-molecule dynamical properties of HCl dissolved in liquid CCl4. The intermolecular interactions between solute and solvent molecules were investigated and an accurate effective potential model was proposed. The local structure of HCl in the solution is well described in terms of the calculated relevant pair distribution functions. The linear and angular velocity, the torque and the center of mass total force, as well as the first- and second-order reorientational autocorrelation functions (ACFs) have been obtained and discussed. Finally, this study has shown that on the basis of the proposed potential the predicted rotational dynamics of the solute molecule are in successful agreement with experimental infrared results reported in the past.