ABINITIO STUDIES OF THE WATER HEXAMER - NEAR DEGENERATE STRUCTURES

Abstract

Ab initio HF-SCF calculations have been performed on several structures of the water hexamers which are expected to have low-lying energies in the potential energy hypersurface. The SCF results with the DZP basis sets show that the hexamer with the global minimum energy has the structure of the cyclic oxygens with the S6 symmetry. However, the energy of the hexamer with open-book-shaped oxygens is almost as low as that of the cyclic hexamer.