Journal article
Importance of accurate dynamic polarizabilities for the ionic dispersion interactions of alkali halides
Langmuir, Vol.26(3), pp.1816-1823
2010
Abstract
Ab initio quantum mechanical calculations of the dynamic polarizability of alkali metal and halide ions are performed as a function of imaginary frequency. Electron correlation is shown to provide a significant correction to ionic polarizabilities. Ab initio ion-surface dispersion coefficients are compared, with single- and multimode London approximations. The commonly employed single-mode model with the characteristic frequency taken from the ionization potential of the ion is shown to be inadequate, underestimating dispersion forces with an average error around 40% or as high as 80% for halide ions. Decomposition of the polarizability data into five modes covers the major modes of each ion adequately (four modes for Li+). Illustrative calculations of surface potentials at the mica surface in aqueous alkali halide electrolytes are made. Charge reversal is obtained with the more polarizable cations, K+ and Rb +. The error in the single-mode ionization potential models is seen as a strong shift in the surface potential from negative toward positive values.
Details
- Title
- Importance of accurate dynamic polarizabilities for the ionic dispersion interactions of alkali halides
- Authors/Creators
- D.F. Parsons (Author/Creator) - Australian National UniversityB.W. Ninham (Author/Creator) - Australian National University
- Publication Details
- Langmuir, Vol.26(3), pp.1816-1823
- Publisher
- American Chemical Society
- Identifiers
- 991005541764507891
- Copyright
- © 2009 American Chemical Society.
- Murdoch Affiliation
- Murdoch University
- Language
- English
- Resource Type
- Journal article
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- Citation topics
- 2 Chemistry
- 2.89 Ionic, Molecular & Complex Liquids
- 2.89.677 Liquid Water
- Web Of Science research areas
- Chemistry, Multidisciplinary
- Chemistry, Physical
- Materials Science, Multidisciplinary
- ESI research areas
- Chemistry