Structural Properties of Water by a Flexible Water Model

The structural properties of water at different temperatures have been inestigated using a flexible water model in the isothermal-isobaric ensemble.With decreasing temperature,the tetrahedrality of the distribution of the water molecules around the central water molecule is enhanced,and the hydrogen bonds become more linear.By means of a conjugate gradient energy minimization,dynamical configurations at various temperatures have been mapped onto nearby potential-energy minima,the 50°-60° peak (P1) in the distribution function of the O-O-O angle of a trimer becomes far smaller.However there appears to be a small but observable temperature dependence of P1,i.e.the higher the temperature,the higher the P1 intensity.