Theoretical studies of tetrakaidecahedral structures of (H2O)(24), (H2O)(25) and (H2O)(26) clusters

The structures and stabilities of 24-, 25- and 26-mer water clusters were studied by applying the intermediate neglect of differential overlap self consistent field restricted Hartree-Fock method (INDO SCF RHF) after parametrization for H and O atoms. The 24-mer tetrakaidecahedral cage structure is more stable than the isomer in which several water molecules are bonded to a dodecahedral cage structure by about 3 kcal/mol. The stabilization energy (SE) values per monomer molecule for the most stable 24-, 25- and 26-mer tetrakaidecahedral structures are 10.1, 10.7 and 10.8 kcal/mol, respectively.