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), Heft 1/2, S. 43 - 57
1991Artikel/Aufsatz in Zeitschrift
ChemieFakultät für Chemie
Damit verbunden: 1 Publikation(en)
Titel:
A Molecular Dynamics Simulation of an Aqueous Beryllium Chloride Solution
Autor*in:
Probst, M. M.;Spohr, EckhardUDE
GND
143257005
LSF ID
49123
ORCID
0000-0001-8148-7575ORCID iD
Sonstiges
der Hochschule zugeordnete*r Autor*in
;
Heinzinger, Karl;Bopp, Philippe A.
Erscheinungsjahr:
1991

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.