Theoretical studies of the clathrate structures of (H2O)20, H+ (H2O)20 and H+ (H2O)21

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Abstract

Structures of (H2O)20 (W20), H+ (H2O)20 and H+ (H2O)21 (HW21) clusters were determined by applying the Zerner's intermediate neglect of differential overlap self-consistent field unrestricted Hartree-Fock (ZINDO SCF UHF) method after appropriate parametrization and yield a dodecahedral arrangement (distorted) of twenty oxygen atoms in each case. In HW21 cluster a water molecule is enclosed within the cavity of a HW20 cage structure with a stabilization energy (SE) of around 302 kcal/mol (relative to separated constituent molecules) and the most stable W20 and HW20 clusters have SE values of around 182 and 293 kcal/mol. Our results compare quite well with reported experimental observation on these clusters.

Original languageEnglish (US)
Pages (from-to)443-450
Number of pages8
JournalChemical Physics Letters
Volume217
Issue number4
DOIs
StatePublished - Jan 21 1994

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All Science Journal Classification (ASJC) codes

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

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