Theoretical Studies of Large (H2O)32-35 Clusters

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Water clusters, (H2O)32-35, were studied by applying the intermediate neglect of differential overlap selfconsistent field restricted Hartree-Fock method (INDO SCF RHF) after parametrization for H and O atoms. The 32-mer single-cage clusters with no water molecule within the cavity have stabilization energy (SE)/ monomer values ranging from 9.72 to 11.15 kcal/mol and the 33- and 34-mer structures with 1 and 2 water molecules within the 32-mer cage cavity have SE/monomer values of 10.59-10.78 and 10.88-11.23 kcal/ mol, respectively. The 35-mer isomers with water molecules bonded within and outside of the 32-mer cage cavity are significantly less stable (SE/monomer values 10.24-10.87 kcal/mol) than the fused cage isomers (SE/monomer 11.23- 11.41 kcal/mol) in which two dodecahedral cages of O atoms share a pentagonal face. On the basis of this study and others reported earlier, we can suggest that as the cluster size increases the multiple cage formation becomes favorable.

Original languageEnglish (US)
Pages (from-to)1260-1264
Number of pages5
JournalJournal of Physical Chemistry A
Issue number9
StatePublished - 1999

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry


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