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- W2024497865 abstract "In spite of a spate of studies of various water clusters, a few theoretical studies on the water heptamer are available. State-of-the-art ab initio calculations are thus carried out on twelve possible water heptamer structures to explore the conformation as well as spectroscopic properties of this water cluster. Two three-dimensional cagelike structures comprised of seven-membered cyclic rings with three additional hydrogen bondings were found to be the lowest-lying energy heptamer conformers. The global minimum energy structure was found to be 0.5 kcal/mol lower than the other. The zero-point energy uncorrected and corrected binding energies of the global minimum energy structure are 55.2 and 37.9 kcal/mol, respectively. An almost two-dimensional ring conformer, which is only 1 kcal/mol above the global minimum at 0 K, could be more stable above 150 K. The vibrational spectra of different heptamer conformers are discussed and compared with the spectra of the hexamer and octamer water clusters." @default.
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- W2024497865 date "1999-05-08" @default.
- W2024497865 modified "2023-09-23" @default.
- W2024497865 title "Structures and energetics of the water heptamer: Comparison with the water hexamer and octamer" @default.
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- W2024497865 doi "https://doi.org/10.1063/1.478834" @default.
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