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

J M Hermida-Ramon, Gunnar Karlström

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskriftPeer review

Sammanfattning

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 6.9degrees upon solvation relative to the gas phase value. (C) 2004 Elsevier B.V. All rights reserved.
Originalspråkengelska
Sidor (från-till)167-173
TidskriftJournal of molecular structure. Theochem
Volym712
Nummer1-3
DOI
StatusPublished - 2004

Bibliografisk information

The information about affiliations in this record was updated in December 2015.
The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)

Ämnesklassifikation (UKÄ)

  • Teoretisk kemi

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