The 26, 27 and 28 mer pentakaidecahedral water clusters were studied by applying the intermediate neglect of differential overlap self-consistent field restricted Hartree-Fock method (INDO SCF RHF) after parameterization for H and O atoms. The 27 and 28 mer clusters have one and two water molecules respectively within the cavity of the distorted pentakaidecahedral cage, and the H atoms on the surface are rearranged giving H3O2, H5O2, H5O3, and H7O3 species. The stabilization energy (SE)/monomer values for the most stable 26, 27 and 28 mer pentakaidecahedral clusters are 9.88, 10.58 and 10.98 kcal respectively with all the non H-bonding H atoms (NHB H) directed outward.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry