Ab initio study on molecular and thermodynamic properties of water: a theoretical prediction of pKw over a wide range of temperature and density

Article Abstract:

The autoionization process in water over a wide range of temperature and density was investigated using ab initio electronic structure theory in combination with the extended reference interaction site model in statistical mechanics for molecular liquids. The dependence of the ionic product of water on the state variables was measured in which H2O, OH- and H3O+ ions are regarded as solute molecules in aqueous solution and their molecular, electronic and solvation structures and free energy components as functions of thermodynamical conditions. These structures of the three species were found to exhibit a marked dependence on temperature and density.

Molecular structure, Solvation, Electronic structure, Atomic structure

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Ab initio theoretical study of temperature and density dependence of molecular and thermodynamic properties of water in the entire fluid region: Autoionization processes

Article Abstract:

The temperature and density dependence of the molecular and thermodynamic properties of water was investigated theoretically by means of the ab initio electronic structure theory combined with the reference interaction site model method (RISM-SCF). The results for (delta)pK(sub w) obtained from the theory show a monotonic increase with increasing density at all the temperatures investigated in good accord with the experimental observation.

Thermal properties, Electron configuration, Chemical properties, Auger effect

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Molecular theory of solvent effect on keto-enol tautomers of formamide in aprotic solvents: RISM-SCF approach

Article Abstract:

A study was conducted to analyze the solvent effect on the keto-enol tautomers of formamide in aprotic solvents using the reference interaction site model self-consistent-field technique. Experimental results indicated that the enhancement of the solute dipole moment correlates with the bulk properties of solvents. Findings also showed that the keto tautomer is more stabilized than the enol form.

Solvents, Solution (Chemistry), Solutions (Chemistry), Amides

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