materialscloud:2019.0022/v1
Published May 27, 2019 | Version v1
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Dynamics of the Bulk Hydrated Electron from Many‐Body Wave‐Function Theory

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  • 1. University of Zurich

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Description

Trajectories and spin densities for the bulk hydrated electron at the MP2 level of theory. The data represent the first ab initio molecular dynamics study of the hydrated electron in the bulk using many-body wave function theory.

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References

Journal reference (The paper, where the data are reported and analysed.)
J. Wilhelm, J. VandeVondele, V. Rybkin, Angewandte Chemie International Edition, 58, 3890-3893 (2019), doi: 10.1002/anie.201814053