Water clusters - a speculation

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

doi:10.1016/0009-2614(94)87053-5

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 journal › Article › peer-review

19 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 language	English
Pages (from-to)	247-251
Number of pages	5
Journal	Chemical Physics Letters
Volume	219
Issue number	3-4
DOIs	https://doi.org/10.1016/0009-2614(94)87053-5
Publication status	Published - 4 Mar 1994
Externally published	Yes

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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.",

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AU - Murrell, J. N.

AU - Farantos, S. C.

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Y1 - 1994/3/4

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AB - 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.

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JO - Chemical Physics Letters

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Water clusters - a speculation

Abstract

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