Revisiting small clusters of water molecules

✍ Scribed by K.S. Kim; M. Dupuis; G.C. Lie; E. Clementi

• Publisher: Elsevier Science
• Year: 1986
• Tongue: English
• Weight: 495 KB
• Volume: 131
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(86)80564-4

✦ Synopsis

The geometries and relative energies of small clusters of water molecules, (HzO), with 4 < n G 8, are reported. For each value of n we have considered the conformations corresponding to the lowest-energy minimum and those in nearby relative minima. Thus we report on six tetramers, four pentamers, six hexamers, four heptamers, and eigth octamers. The geometrical conformations have been obtained using the Metropolis Monte Carlo method as a minimization technique, where the interaction energy is computed with the MCY potential plus three-and four-body corrections previously discussed. All the reported structures for a given cluster size are found to be close ln energy. For the lowest conformation the geometry was optimized with ab initio SCF computations using energy gradients. Our results are compared with previous theoretical studies. We discuss the convergence of the interaction potential for liquid water when expressed in terms of a many-body series expansion.