Theoretical study of some lower-lying water hexamer clusters

C. Kozmutza, E. S. Kryachko, E. Tfirst

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

Lower-energy water hexamers are studied theoretically at the Hartree- Fock and correlated Moller-Plessett levels with focusing on theoretical spectra and many-body effects of pentacoordinated cage-type structures as possible structural units of the high-density liquid phase of liquid water. (C) 2000 Elsevier Science B.V.

Original languageEnglish
Pages (from-to)435-444
Number of pages10
JournalJournal of Molecular Structure: THEOCHEM
Volume501-502
DOIs
Publication statusPublished - Apr 28 2000

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Theoretical Models
Water
Liquids
water
liquid phases
liquids
energy

Keywords

  • Hartree-Fock levels
  • Moller-Plessett levels
  • Pentacoordinated cage-type structures

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

Theoretical study of some lower-lying water hexamer clusters. / Kozmutza, C.; Kryachko, E. S.; Tfirst, E.

In: Journal of Molecular Structure: THEOCHEM, Vol. 501-502, 28.04.2000, p. 435-444.

Research output: Contribution to journalArticle

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