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Article

The Ionic Product of Water in the Eye of the Quantum Cluster Equilibrium

1
Mulliken Center for Theoretical Chemistry, Institute for Physical and Theoretical Chemistry, Beringstr. 4, 53115 Bonn, Germany
2
CNRS, Physico-Chimie des Électrolytes et Nanosystèmes Interfaciaux, Sorbonne Université, F-75005 Paris, France
3
Department of Chemistry, Philipps-Universität Marburg, Hans-Meerwein-Straße 4, 35032 Marburg, Germany
4
Otto Schott Institute of Materials Research, Faculty of Physics and Astronomy, Friedrich-Schiller-Universität Jena, Löbdergraben 32, 07743 Jena, Germany
*
Author to whom correspondence should be addressed.
Academic Editor: Eric Glendening
Molecules 2022, 27(4), 1286; https://doi.org/10.3390/molecules27041286
Received: 31 December 2021 / Revised: 6 February 2022 / Accepted: 9 February 2022 / Published: 14 February 2022
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. View Full-Text
Keywords: statistical thermodynamics; water; ionic product; vaporization; quantum cluster equilibrium; density functional theory statistical thermodynamics; water; ionic product; vaporization; quantum cluster equilibrium; density functional theory
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MDPI and ACS Style

Kirchner, B.; Ingenmey, J.; von Domaros, M.; Perlt, E. The Ionic Product of Water in the Eye of the Quantum Cluster Equilibrium. Molecules 2022, 27, 1286. https://doi.org/10.3390/molecules27041286

AMA Style

Kirchner B, Ingenmey J, von Domaros M, Perlt E. The Ionic Product of Water in the Eye of the Quantum Cluster Equilibrium. Molecules. 2022; 27(4):1286. https://doi.org/10.3390/molecules27041286

Chicago/Turabian Style

Kirchner, Barbara, Johannes Ingenmey, Michael von Domaros, and Eva Perlt. 2022. "The Ionic Product of Water in the Eye of the Quantum Cluster Equilibrium" Molecules 27, no. 4: 1286. https://doi.org/10.3390/molecules27041286

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