Electrical field effects on dipole moment, structure and energetic of (H2O)n (2 ⩽ n ⩽ 15) cluster

Abstract

The effect of an external electric field on water clusters of the (H2O)n type, with [1 ⩽ n ⩽ 15], in the ground state was analyzed at the B3LYP/cc-pVTZ level of theory. The calculations showed that an external electric field changes the number of hydrogen bonds, reduces the cluster sizes and increases the strength of the inter-cluster hydrogen bonds. The particular symmetry of the cluster and the null dipole moment in these specific configurations suggest that their stability can be associated with a perfect alignment of the water molecules, maximizing attractive electrostatic interactions caused by changes in the charge distribution of the clusters.