Water clusters - a speculation

B. R. Eggen*, A. J. Marks, J. N. Murrell, S. C. Farantos

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

18 Citations (Scopus)

Abstract

A 3×3×3 cubic grid of oxygen atoms has 54 internal bonds and this can be an idealised model of a completely hydrogen-bonded water cluster (H2O)27. A combinatorial study gave 456 distinct isomers of such ideal structures, each of which should have similar energies. Computer simulation of (H2O)27 with a realistic intermolecular potential has produced such structures with energies of -237 kcal/mol. Similar cubic structures, but with a few external OH bonds have also been found and these have the lower energy of -241kcal/mol.

Original languageEnglish
Pages (from-to)247-251
Number of pages5
JournalChemical Physics Letters
Volume219
Issue number3-4
DOIs
Publication statusPublished - 4 Mar 1994
Externally publishedYes

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