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1 article(s) from Heßelmann, Andreas

Correlation effects and many-body interactions in water clusters

Andreas Heßelmann

Beilstein J. Org. Chem. 2018, 14, 979–991, doi:10.3762/bjoc.14.83

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Graphical Abstract

Figure 1: Number of two-body, three-body and four-body clusters for systems with up to 13 molecules.

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Figure 2: Water clusters from [23] studied in this work.

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Figure 3: Cyclic-chair structure of the water hexamer.

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Figure 4: Comparison of the structures of the first seven water clusters optimized on the Hartree–Fock and MP...

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Figure 5: Electrostatic and dispersion interaction energy for three different structures of the water dimer. ...

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Figure 6: Two- and three-body dispersion energies for three structures of the water trimer. In all conformati...

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Figure 7: Number of three-body subclusters for which the three-body dispersion energy is attractive (red) or ...

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Figure 8: DFT-SAPT energy decomposition of the three-body interaction energy of the water trimer calculated u...

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Figure 9: DFT-SAPT energy decomposition of the sum of the three- and four-body interaction energy of the wate...

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Figure 10: Sum of three- and four-body dispersion interactions compared to the total many-body interactions Δ³...

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Figure 11: Relative contribution of the two-body dispersion interaction energy to the complete two-body and to...

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Full Research Paper

Published 02 May 2018

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