Hydrogen bonding in mixed water tetramers

Abstract

Model calculations have been carried out to examine the structures and energetics of weakly bonded complexes of the form AB₃, A₂B₂ and A₃B, where A is water and B is from the set of hydrogen chloride, hydrogen fluoride and acetylene. Selected larger clusters were also examined in order to discern patterns of aggregation. Electrostatic interaction is significant in every one of these clusters, but differences in molecular shape among even these small molecules are sufficient to bring about qualititative differences in tetramer structures.