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Research Center for Complex Molecular Systems and Biomolecules
Center for Biomolecules and Complex Molecular Systems   
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Abstract of the article
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Propensity of heavier halides for the water/vapor interface revisited using the Amoeba force field.

Tuma, L; Jenicek, D.; Jungwirth, P., Chemical Physics Letters, 411 [1] 70 - 74 (2005)

Molecular dynamics simulations of aqueous sodium halide solutions in slab geometry were performed using the state-of-the-art polarizable Amoeba force field. The present calculations reveal a propensity of halide anions for the water/vapor interface, which correlates with the ionic size and polarizability and, therefore, increases in the series Cl- < Br- < I-. These results are in a quantitative agreement with previous calculations employing much simpler polarizable potentials and are supported by a mounting experimental evidence from photoelectron and non-linear optical and vibrational spectroscopies.


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