Journal of Physical Chemistry, Vol.99, No.43, 15714-15717, 1995
Monte-Carlo Simulations of Cu(II) in Water with 3-Body Potential
A new ab initio potential was developed to describe the copper-water interactions. Since it is known that pair potentials are insufficient to describe solvation phenomena correctly, 3-body terms were incorporated, based on ab initio calculations. This potential leads to a first-shell coordination number of 6 in agreement with experimental data without too much increase in computational effort in a Monte Carlo simulation of an infinitely dilute solution. While evaluating 3-body interactions some considerable artifacts in the well known and often used CF2 water-water pair potential were discovered.
Keywords:TRANSITION-METAL IONS;AQUEOUS NACL SOLUTION;MOLECULAR-DYNAMICS;CU-2+ CLUSTERS;NONADDITIVITY