Hydration of cations: H-bond shortening as an electrostatic effect

Ab initio calculations have been undertaken to explain the experimental observation of the shortened distance between the water molecules of the first and second hydration shells around cations in aqueous electrolyte solutions. Considering the simplest model consisting of a water dimer and a point-l...

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Bibliographic Details
Published inChemical physics letters Vol. 188; no. 5; pp. 595 - 598
Main Authors Mayer, I., Lukovits, I., Radnai, T.
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier B.V 17.01.1992
Elsevier Science
Subjects
Atomic and molecular physics
Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
Water
Electrostatic effect
Bond length
Hydration
Ab initio method
Theoretical study
Transition metal Complexes
Inorganic compound
SCF method
Aqua complex
Model compound
Dimer
Hydrogen bond
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Summary:Ab initio calculations have been undertaken to explain the experimental observation of the shortened distance between the water molecules of the first and second hydration shells around cations in aqueous electrolyte solutions. Considering the simplest model consisting of a water dimer and a point-like positive charge, we found that the effect can be attributed to the shortening of the individual hydrogen bonds under the influence of the Coulombic field of the cation, and there is no need to assume any cooperative effect arising from a set of water molecules.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(92)80872-9