Revisiting small clusters of water molecules

K. S. Kim, Michel Dupuis, G. C. Lie, E. Clementi

Research output: Contribution to journalArticle

273 Citations (Scopus)

Abstract

The geometries and relative energies of small clusters of water molecules, (H2O)n with 4 ≤ n ≤ 8, are reported. For each value of n we have considered the conformations corresponding to the lowest-energy minimum and those in nearby relative minima. Thus we report on six tetramers, four pentamers, six hexanlers, four heptamers, and eigth octamers. The geometrical conformations have been obtained using the Metropolis Monte Carlo method as a minimization technique, where the interaction energy is computed with the MCY potential plus three- and four-body corrections previously discussed. All the reported structures for a given cluster size are found to be close in energy. For the lowest conformation the geometry was optimized with ab initio SCF computations using energy gradients. Our results are compared with previous theoretical studies. We discuss the convergence of the interaction potential for liquid water when expressed in terms of a many-body series expansion.

Original languageEnglish
Pages (from-to)451-456
Number of pages6
JournalChemical Physics Letters
Volume131
Issue number6
DOIs
Publication statusPublished - Nov 21 1986

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Conformations
Molecules
Water
water
molecules
Geometry
energy
Monte Carlo methods
geometry
series expansion
Liquids
self consistent fields
Monte Carlo method
interactions
gradients
optimization
liquids

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

Revisiting small clusters of water molecules. / Kim, K. S.; Dupuis, Michel; Lie, G. C.; Clementi, E.

In: Chemical Physics Letters, Vol. 131, No. 6, 21.11.1986, p. 451-456.

Research output: Contribution to journalArticle

Kim, K. S. ; Dupuis, Michel ; Lie, G. C. ; Clementi, E. / Revisiting small clusters of water molecules. In: Chemical Physics Letters. 1986 ; Vol. 131, No. 6. pp. 451-456.
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