Simulated Water Structure

The ab-initio quantum mechanically derived potential for flexible water molecules of Nieser-Corongiu-Clementi, NCC-vib, is used for molecular dynamics simulations of liquid water in the temperature range 242-361 K for H 2 O and 238-368 K for D 2 O. Pair correlation functions, x-ray and neutron scattering structures, translational, librational, bending and stretching mode frequencies are found in good agreement with laboratory data. The simulated trajectories are used to obtain a model for liquid water.