Ab initio studies of (H2O)20H+ and (H2O)21H+ prismic, fused cubic and dodecahedral clusters: Can H3O+ ion remain in cage cavity?

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The MP2/6-31G*//HF/6-31G* level study on (H2O)20H+ clusters suggests that the edge-shared prismic structure is more stable than a fused cubic or a dodecahedral cluster by ~7 and 22 kcal/mol, respectively. Only the dodecahedral cavity is large enough to enclose an H3O+ ion, and the hydronium ion originally placed in cavity either moves as a whole or loses its H+ ion to the surface during optimization and forms species like H5O2+, H7O3+ and H9O4+ ions on the surface. Based on HOH angular distortions and associated energy requirements we postulate that the edge-shared prismic or fused cubic clusters are not likely to form.

Original languageEnglish (US)
Pages (from-to)440-450
Number of pages11
JournalChemical Physics Letters
Issue number5-6
StatePublished - Mar 24 2000


All Science Journal Classification (ASJC) codes

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

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