Density and local order dependence of the dynamical features of water pentamers: an instantaneous normal mode investigation

摘要

We analyse liquid configurations of simulated water using the instantaneous normal mode approach along three isotherms (T= 260, 300, 350 K), with densities ranging from 0.90 to 1.15 g/cm(3). We focus our attention to clusters of five hydrogen-bonded molecules and project their instantaneous motion on some a priori modes related to the tetrahedral symmetry of these pentamers. We discuss the dependence of the resulting dynamical features on the density and the structural order set up by the presence of hydrogen bonding. (C) 2003 Elsevier B.V. All rights reserved. [References: 14]