Theoretical Studies of Large (H2O)32-35 Clusters

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Abstract

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
Volume103
Issue number9
StatePublished - 1999

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

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Cite this

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title = "Theoretical Studies of Large (H2O)32-35 Clusters",
abstract = "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.",
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Theoretical Studies of Large (H2O)32-35 Clusters. / Khan, Arshad.

In: Journal of Physical Chemistry A, Vol. 103, No. 9, 1999, p. 1260-1264.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Theoretical Studies of Large (H2O)32-35 Clusters

AU - Khan, Arshad

PY - 1999

Y1 - 1999

N2 - 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.

AB - 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.

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