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 |
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Pages (from-to) | 247-251 |
Number of pages | 5 |
Journal | Chemical Physics Letters |
Volume | 219 |
Issue number | 3-4 |
DOIs | |
Publication status | Published - 4 Mar 1994 |
Externally published | Yes |