Abstract
A global nature of the potential energy surface (PES) of water clusters, (H2O)20 and (H2O)64 was investigated by using a reaction coordinate analysis and an annealing method. It was shown for (H2O)64 that the successive reaction coordinates passing through low energy barriers lead to a deep minimum and the overall potential has so called a funnel structure, similar to PES of a protein folding. On the other hand, the smaller cluster (H2O)20 has the rugged PES of a 'fragile' type, resulting from distinct bond reordering.
| Original language | English |
|---|---|
| Pages (from-to) | 95-103 |
| Number of pages | 9 |
| Journal | Journal of Molecular Liquids |
| Volume | 77 |
| Issue number | 1-3 |
| Publication status | Published - Jun 1 1998 |
| Externally published | Yes |
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Spectroscopy
- Physical and Theoretical Chemistry
- Materials Chemistry
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Cite this
Baba, A., Tanaka, J., Saito, S., Matsumoto, M., & Ohmine, I. (1998). Global potential energy surfaces of water clusters; reaction coordinate and annealing analyses. Journal of Molecular Liquids, 77(1-3), 95-103.