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A Molecular Dynamics Simulation of an Aqueous Beryllium Chloride Solution |
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| Authors: | M M Probst E Spohr K Heinzinger P Bopp |
| Institution: | 1. Max-Planck-Institut für Chemie (Otto-Hahn-Institut) , D-W-6500 , Mainz , Germany;2. Institut für Anorganische und Analytische Chemie, Universit?t Innsbruck , A-6020 , Innsbruck , Austria;3. Department of Chemistry , University of California at Irvine , CA , 92717 , USA;4. Max-Planck-Institut für Chemie (Otto-Hahn-Institut) , D-W-6500 , Mainz , Germany;5. Institut für Physikalische Chemie, Rheinisch-Westf?lische Technische Hochschule , D-W-5100 , Aachen , Germany |
| Abstract: | Abstract A Molecular Dynamics simulation of a 1.1 molal aqueous BeCl2 solution was performed with the flexible BJH model for water and a newly developed three-body potential for Be2+ -H2O interactions derived from ab-initio calculations. The properties of the potential are discussed and radial distribution functions, angular distributions and dynamic properties of the solution like vibrational modes and hindered rotations are analyzed. |
| Keywords: | Molecular Dynamics simulation aqueous BeCl2 solution three-body interactions hydration shell structures intramolecular freauencies hydrogen bonding |