The PM3 quantum-mechanical method is able to model the magic water clusters (H20),, and (H20)&+. Results indicate that the H30+ ion is tightly bound within the (H20),, cluster by multiple hydrogen bonds, causing deformation to the symmetric (HzO),, pentagonal dodecahedron structure. The structures,
✦ LIBER ✦
Quantum statistical mechanical simulation of the ion–water cluster I−(H2O)n: The importance of nuclear quantum effects and anharmonicity
✍ Scribed by Gai, Huadong; Schenter, Gregory K.; Dang, Liem X.; Garrett, Bruce C.
- Book ID
- 115531110
- Publisher
- American Institute of Physics
- Year
- 1996
- Tongue
- English
- Weight
- 398 KB
- Volume
- 105
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.472612
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