ON THE STRUCTURE AND DYNAMIC PROPERTIES OF AQUEOUS-SOLUTIONS - MOLECULAR-DYNAMICS SIMULATION OF CL- AND CL2- IN WATER

Molecular dynamics simulations of Cl- and Cl2- in water with four slig htly different versions of the simple point charge (SPC) potential hav e been carried out. Both structural and dynamic properties including r eorientational and residence times, velocity autocorrelation functions , self diffusion coefficients and spectral densities have been analyze d. The influence of ionic charge as well as flexibility, molecular dip ole moment, charge distribution and molecular geometry of water on the properties of ions and water molecules in the hydration shell is disc ussed.