Probst, M. M.; Spohr, Eckhard; Heinzinger, Karl; Bopp, Philippe A.:
A Molecular Dynamics Simulation of an Aqueous Beryllium Chloride Solution
1991
In: Molecular Simulation, Jg. 7 (1991), Heft 1/2, S. 43 - 57
Artikel/Aufsatz in Zeitschrift1991Chemie
Fakultät für Chemie
Titel:
A Molecular Dynamics Simulation of an Aqueous Beryllium Chloride Solution
Autor(in):
Probst, M. M.; Spohr, EckhardLSF; Heinzinger, Karl; Bopp, Philippe A.
Erscheinungsjahr
1991
WWW URL

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.