Study of the hydronium ion in water. A combined quantum chemical and statistical mechanical treatment

A combined quantum mechanical statistical mechanical method has been used to study the solvation of the hydronium ion in water. The system is divided in three parts, a quantum core (the ion), 89 classical water molecules and a dielectric continuum. The water molecules are represented using a polariz...

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Bibliographic Details
Published inJournal of molecular structure. Theochem Vol. 712; no. 1; pp. 167 - 173
Main Authors Hermida-Ramón, Jose Manuel, Karlström, Gunnar
Format Journal Article
LanguageEnglish
Published Elsevier B.V 31.12.2004
Subjects
Chemical Sciences
Hydronium ion
Ions
Kemi
Natural Sciences
Naturvetenskap
Proton
QM/MM method
Teoretisk kemi
Theoretical Chemistry
Proton
Ions
QM/MM method
Hydronium ion
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Summary:A combined quantum mechanical statistical mechanical method has been used to study the solvation of the hydronium ion in water. The system is divided in three parts, a quantum core (the ion), 89 classical water molecules and a dielectric continuum. The water molecules are represented using a polarizable potential. The first solvation shell of the ion consists of three water molecules linked by hydrogen bonds to the hydrogen atoms of the ion. The calculations show conformations where up to three water molecules directly interact with the oxygen of the ion. The intramolecular bond length in the ion increases by 0.080 a.u. and the angle decreases in 6.9° upon solvation relative to the gas phase value.
ISSN:0166-1280
1872-7999
DOI:10.1016/j.theochem.2004.10.017