Ab initio studies of (H2O)28 hexakaidecahedral cluster with Ne, N2, CH4, and C2H6 guest molecules in the cavity

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Abstract

Stability of hexakaidecahedral clusters was examined by optimizing geometry at the Hartree-Fock (HF) level followed by a single point energy calculation in the presence of Ne, N2, CH4 and C2H6. The single and double occupancy of the cage cavity were examined for N2 and CH4. It was found that the cluster with single occupancy is more stable than that with the double occupancy.

Original languageEnglish (US)
Pages (from-to)6628-6633
Number of pages6
JournalJournal of Chemical Physics
Volume116
Issue number15
DOIs
StatePublished - Apr 15 2002

All Science Journal Classification (ASJC) codes

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

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