Intermolecular energies of small water polymers

Ab initio minimal basis LCAO SCF molecular orbital calculations have been performed to determine the energies and configurations of small groups of water molecules. It is found that polymers having OH center dot center dot center dot OH center dot center dot center dot OH center dot center dot center dot chains are preferred, and that hydrogen bond energies deviate considerably from additivity. Cyclic structures are predicted to be most stable for the trimer and higher polymers.