Study of the structure of molecular complexes. XIII. Monte Carlo simulation of liquid water with a configuration interaction pair potential

A water–water interaction potential obtained from configuration interaction calculations has been used to simulate liquid water, at 25 °C, by a Monte Carlo technique. The resulting radial distribution functions and x-ray and neutron scattering intensities are compared with experiment and found to be in satisfactory agreement. Some thermodynamic properties are also computed and discussed. The overall agreement seems to indicate that many-body effects contribute little in determining the structure of liquid water, although they seem to be important for an accurate simulation of internal energy and related quantities.