Water clusters — a speculation

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

• Book ID: 103036587
• Publisher: Elsevier Science
• Year: 1994
• Tongue: English
• Weight: 411 KB
• Volume: 219
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(94)87053-5

✦ Synopsis

A 3 x 3 x 3 cubic grid of oxygen atoms has 54 internal bonds and this can be an idealised model of a completely hydrogenbonded water cluster (H,0)2,. A combinatorial study gave 456 distinct isomers of such ideal structures, each of which should have similar energies. Computer simulation of (H20)27 with a realistic intermolecular potential has produced such structures with energies of -237 kcal/mol. Similar cubic structures, but with a few external O-H bonds have also been found and these have the lower energy of -24 1 kcal/mol.