Structures, Energetics, and Spectroscopic Fingerprints of Water Clusters n = 2–24
- Soohaeng YooAffiliated withChemical & Material Sciences Division, Pacific Northwest National Laboratory
- , Sotiris S. XantheasAffiliated withChemical & Material Sciences Division, Pacific Northwest National Laboratory
This chapter discusses the structures, energetics, and vibrational spectra of the first few (n ≤ 24) water clusters obtained from high-level electronic structure calculations. The results are discussed in the perspective of being used to parameterize/assess the accuracy of classical and quantum force fields for water. To this end, a general introduction with the classification of those force fields is presented. Several low-lying families of minima for the medium cluster sizes are considered. The transition from the “all surface” to the “fully coordinated” cluster structures occurring at n = 17 and its spectroscopic signature is presented. The various families of minima for n = 20 are discussed together with the low-energy networks of the pentagonal dodecahedron (H2O)20 water cage. Finally, the low-energy networks of the tetrakaidecahedron (T-cage) (H2O)24 cluster are shown and their significance in the construction of periodic lattices of structure I (sI) of the hydrate lattices is discussed.
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- Structures, Energetics, and Spectroscopic Fingerprints of Water Clusters n = 2–24
- Reference Work Title
- Handbook of Computational Chemistry
- pp 761-792
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- Springer Netherlands
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- Springer Science+Business Media B.V.
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- Jerzy Leszczynski (11)
- Editor Affiliations
- 11. Department of Chemistry and Biochemistry, Jackson State University
- Author Affiliations
- 1. Chemical & Material Sciences Division, Pacific Northwest National Laboratory, 902 Battelle Boulevard, P.O. Box 999, MS K1-83, 99352, Richland, WA, USA
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