Theoretical studies of structures and stabilization energies of (H2O)26, (H2O)27 and (H2O)28 pentakaidecahedral clusters

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Abstract

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.

Original languageEnglish (US)
Pages (from-to)574-580
Number of pages7
JournalChemical Physics Letters
Volume258
Issue number5-6
DOIs
StatePublished - Aug 23 1996

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All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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