Theoretical studies of large water clusters: (H2O)28, (H2O)29, (H2O)30, and (H2O)31 hexakaidecahedral structures

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Abstract

The 28, 29, 30, and 31 mer hexakaidecahedral water clusters were studied by applying the intermediate neglect of differential overlap self-consistent field restricted Hartree-Fock method (INDO SCF RHF) after parametrization for H and O atoms. The most stable 29 and 30 mer clusters have one and two water molecules, respectively within the cavity of the distorted hexakaidecahedral cage with stabilization energy/monomer values of around 10.9 and 11.0 kcal, respectively. The 31 mer cluster with three water molecules within the cavity is less stable than the isomer with two molecules within the cavity and the third one bonded outside of the cage by around 3 kcal/mol.

Original languageEnglish (US)
Pages (from-to)5537-5540
Number of pages4
JournalJournal of Chemical Physics
Volume106
Issue number13
StatePublished - Apr 1 1997

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cavities
Molecules
Water
water
molecules
Isomers
self consistent fields
isomers
Stabilization
monomers
stabilization
Monomers
Atoms
atoms
energy

All Science Journal Classification (ASJC) codes

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

Cite this

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title = "Theoretical studies of large water clusters: (H2O)28, (H2O)29, (H2O)30, and (H2O)31 hexakaidecahedral structures",
abstract = "The 28, 29, 30, and 31 mer hexakaidecahedral water clusters were studied by applying the intermediate neglect of differential overlap self-consistent field restricted Hartree-Fock method (INDO SCF RHF) after parametrization for H and O atoms. The most stable 29 and 30 mer clusters have one and two water molecules, respectively within the cavity of the distorted hexakaidecahedral cage with stabilization energy/monomer values of around 10.9 and 11.0 kcal, respectively. The 31 mer cluster with three water molecules within the cavity is less stable than the isomer with two molecules within the cavity and the third one bonded outside of the cage by around 3 kcal/mol.",
author = "Arshad Khan",
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Theoretical studies of large water clusters : (H2O)28, (H2O)29, (H2O)30, and (H2O)31 hexakaidecahedral structures. / Khan, Arshad.

In: Journal of Chemical Physics, Vol. 106, No. 13, 01.04.1997, p. 5537-5540.

Research output: Contribution to journalArticle

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