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- W1980862099 abstract "Although up to 15 different crystalline structures for water ice have been observed, the most stable form, ice Ih, has a hexagonal structure. This structure, in which each oxygen is surrounded by four other oxygens arranged in a regular tetrahedron, maximizes the number of hydrogen bonds for the system, while accommodating the structure of the water monomer with minimal strain. Small clusters of water cannot achieve maximum hydrogen bonding without introducing both non-linear hydrogen bonds and some distortion of the monomer geometry. Thus it is of considerable interest that the lowest energy structure for (H2O)8 predicted by both ab initio calculations and the TIP4P empirical potential has cubic-like D2d symmetry (C.J. Tsai, J.D. Jordon, J. Phys. Chem. 97 (1993) 5208). For the 8-mers and next larger clusters (n = 8, 12), the energy ordering of the structures predicted using the TIP4P potential generally agrees with that predicted by MP2. Because of the potential utility of semi-empirical calculations for studying growth processes for water clusters and ice lattices, this study was undertaken to determine whether the cubic structures were predicted to be stable using semi-empirical methods. The energies and structures for water clusters predicted using MNDO-PM3 are compared with ab initio, empirical and experimental results." @default.
- W1980862099 created "2016-06-24" @default.
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- W1980862099 date "1997-10-01" @default.
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- W1980862099 title "Applicability of semi-empirical methods to the study of small water clusters: cubic structures for (H2O)n (n = 8, 12, 16)" @default.
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- W1980862099 doi "https://doi.org/10.1016/s0166-1280(97)00030-4" @default.
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