Probst, M. M.; Spohr, Eckhard; Heinzinger, Karl; Bopp, Philippe A.:

A Molecular Dynamics Simulation of an Aqueous Beryllium Chloride Solution

In: Molecular Simulation, Jg. 7 (1991) ; 1/2, S. 43-57
ISSN: 0892-7022
Zeitschriftenaufsatz / Fach: Chemie
Fakultät für Chemie
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.