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Interaction Potentials for Water from Accurate Cluster Calculations

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Intermolecular Forces and Clusters II

Part of the book series: Structure and Bonding ((STRUCTURE,volume 116))

Abstract

Recent advances in the area of ab initio theory combined with the development of efficient electronic structure software suites that take advantage of parallel hardware architectures, have resulted in our ability to obtain accurate energetics for medium-size (up to 30 molecules) clusters of water molecules. These advances offer a new route in the development of empirical interaction potentials for water, especially in the absence of experimental information regarding the cluster energetics. The use of systematically improvable methodological approaches, together with the understanding of the salient issues associated with the transferability of the models across different environments, allow for the development of hierarchical approaches in the description of the intermolecular interactions in water. The use of accurate models, which are transferable across dissimilar environments, in conjunction with quantum dynamical simulation protocols, can provide new insight into the origin of the anomalous behavior of water across the various temperature and pressure ranges that are pertinent to its chemical and biological.

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Acknowledgments

This research effort has greatly benefited through valuable contributions from Drs. C. J. Burnham, G. S. Fanourgakis, E. Aprà and R. J. Harrison and helpful discussions with Drs. L. X. Dang and G. K. Schenter. This work was supported by the Division of Chemical Sciences, Geosciences and Biosciences, Office of Basic Energy Sciences, US Department of Energy. Battelle operates the Pacific Northwest National Laboratory for the Department of Energy. Calculations were performed in part using the Molecular Science Computing Facility (MSCF) in the William R. Wiley Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. Additional computer resources were provided by the Office of Science, US Department of Energy.

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  1. Chemical Sciences Division, Pacific Northwest National Laboratory, 902 Battelle Boulevard, Box 999, 99352, Richland, WA, USA

    Sotiris S. Xantheas

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D. J. Wales

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Xantheas, S.S. Interaction Potentials for Water from Accurate Cluster Calculations. In: Wales, D.J. (eds) Intermolecular Forces and Clusters II. Structure and Bonding, vol 116. Springer, Berlin, Heidelberg. https://doi.org/10.1007/430_009

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