REVERSE MONTE-CARLO SIMULATION OF LIQUID WATER

Reverse Monte Carlo simulation of liquid water has been carried out on the basis of partial pair correlation functions determined by Soper a nd Phillips. The configurations obtained from this simulation were ana lyzed in detail. The results were compared with those obtained from mo lecular dynamics (MD) simulation in order to interpret the differences between the experimental and the MD partial pair correlation function sets. By evaluating the experimental data we found a more distorted g eometry of the hydrogen bonds, and also that a significant fraction of the nearest-neighbour molecules distributes randomly rather than tetr ahedrally around a central water molecule.