A combined quantum chemical statistical mechanical simulation of the hydration of Li+, Na+, F-, and Cl-

Anders Öhrn, Gunnar Karlström

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskriftPeer review

Sammanfattning

The hydration (or solvation) of the lithium, sodium, fluoride, and chloride ions are investigated using a combined quantum chemical statistical mechanical model. Radial distribution functions and the distribution of coordination numbers are reported and compared with other recent studies. An algorithm to investigate the geometry of the first solvation shell is proposed and applied to the four hydrated monatomic ions. The combined nature of the model enables an analysis of the coupling between the exchange repulsion and the induction energy. It is found that the coupling for the two cations is insignificant, while the two anions, especially the chloride ion, display a greater coupling between the exchange repulsion and the polarization. Induced dipoles and induction energies of the hydrated ions are also reported.
Originalspråkengelska
Sidor (från-till)8452-8459
TidskriftThe Journal of Physical Chemistry Part B
Volym108
Nummer24
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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