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The Water Hexamer Craig Tainter Skinner Group University of Wisconsin-Madison

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Introduction

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Water Clusters B. Temelso, K. A. Archer and G. C. Shields CCSD(T)/CBS (kcal/mol)

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Theory K. Liu, M. Brown, C. Carter, R. Saykally, J. Gregory, and D. Clary C. Perez, M. Muckle, D. Zaleski, N. Seifert, B. Temelso, G. Shields, Z. Kisiel and B. Pate D. M. Bates and G. S. Tschumper Experiment R. Kumar, F.-F. Wang. G. R. Jenness and K. D. Jordan Binding Energies (kcal/mol) Binding Energies relative to Prism (kcal/mol)

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E3B Water Model C. Tainter, P. Pieniazek, Y.-S. Lin and J. Skinner

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Structure

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Structure and Energetics No Prism! R. Kumar, F.-F. Wang, G. R. Jenness and K. D. Jordan R. M. Olson, J. L. Bentz, R. A. Kendall, M. W. Schmidt, and M. S. Gordon E. E. Dahlke, R. M. Olson, H. R. Leverentz and D. G. Truhlar D. M. Bates and G. S. Tschumper P. T. Kiss and A. Baranyai 2-Body 3-Body Energies in kcal/mol

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Calculating Infrared Spectra Mixed quantum/classical approach – Need frequencies and couplings F. Li and J. Skinner

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OH stretch spectroscopy T = 0 K M. Losada and S. Leutwyler J. Kim and K. S. Kim

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Inherent structures and finite temperature spectroscopy

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Comparison to Experiment 40 K C. Steinbach, P. Andersson, M. Melzer, J. K. Kazimirski, U. Buck, and V. Buch

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Comparison to Experiment 60 K C. Steinbach, P. Andersson, M. Melzer, J. K. Kazimirski, U. Buck, and V. Buch

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Comparison to Experiment 80 K E. G. Diken, W. H. Robertson and M. A. Johnson

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Hydrogen Bonding K. Ohno, M. Okimura, N. Akai, and Y. Katsumoto

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Hydrogen Bonding and Spectral Density

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Conclusions Determined most stable hexamer isomers using E3B water model. Used MD simulations to learn about free energies of hexamers. Calculated OH stretch spectra. OH stretch frequency highly correlated with donor – acceptor character in both hexamer and liquid!

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Acknowledgements Jim Skinner Scott Gruenbaum Lu Wang Liang Shi Josh Carr Yicun Ni Zak Kann

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