ArticleMolecules (Basel, Switzerland)2022
The Ionic Product of Water in the Eye of the Quantum Cluster Equilibrium.
Article in Molecules (Basel, Switzerland), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed, 7 citations in OpenAlex.
- High-Density "Windowpane" Coordination Patterns of Water Clusters and Their NBO/NRT Characterization.Molecules (Basel, Switzerland) · 2022Article
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4 authors at 3 institutions in 2 countries.
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Abstract
The theoretical description of water properties continues to be a challenge. Using quantum cluster equilibrium (QCE) theory, we combine state-of-the-art quantum chemistry and statistical thermodynamic methods with the almost historical Clausius-Clapeyron relation to study water self-dissociation and the thermodynamics of vaporization. We pay particular attention to the treatment of internal rotations and their impact on the investigated properties by employing the modified rigid-rotor-harmonic-oscillator (mRRHO) approach. We also study a novel QCE parameter-optimization procedure. Both the ionic product and the vaporization enthalpy yield an astonishing agreement with experimental reference data. A significant influence of the mRRHO approach is observed for cluster populations and, consequently, for the ionic product. Thermodynamic properties are less affected by the treatment of these low-frequency modes.
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