A novel approach simulating pressure on square ice clusters

摘要

The recent experimental discovery of square ice under pressure has motivated the present study of some purely planar cluster of N water molecules by quantum chemical methods. As a starting point, four H2O molecules in a square bonded by H-bonds were examined. In order to assess how such a low-lying planar isomer might tend to square ice' for an infinite sheet, we follow with N=16, 36 and 64 H2O clusters. Subsequently, the effect of pressure, simulated by the application of a quadrupolar field, on the structures of the different flakes as well as on the vibrational frequencies of the four-molecule cluster is studied.