Molecular-dynamics study of atomic motions in water

Abstract

Using a flexible version of a rigid-molecule model of water we have analyzed the velocity autocorrelation functions to investigate the effect of the liquid milieu on the high-frequency internal modes of molecular motion. The calculations have been made at 1 g ${\mathrm{cm}}^{\mathrm{-}3}$ and at 250, 325, and 375 K. Good agreement with experimentally determined pair correlations has also been found.