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

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, consequ

SUBMITTER: Kirchner B 

PROVIDER: S-EPMC8877775 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature