Probst, M. M.; Spohr, Eckhard; Heinzinger, Karl; Bopp, Philippe A.:
A Molecular Dynamics Simulation of an Aqueous Beryllium Chloride Solution
In: Molecular Simulation, Vol. 7 (1991), No. 1/2, pp. 43 - 57
1991article/chapter in journal
ChemistryFaculty of Chemistry
Related: 1 publication(s)
Title:
A Molecular Dynamics Simulation of an Aqueous Beryllium Chloride Solution
Author:
Probst, M. M.;Spohr, EckhardUDE
GND
143257005
LSF ID
49123
ORCID
0000-0001-8148-7575ORCID iD
Other
connected with university
;Heinzinger, Karl;Bopp, Philippe A.
Year of publication:
1991
WWW URL:
http://www.tandfonline.com/doi/pdf/10.1080/08927029108022447
Appears in
Molecular Simulation
in:
Vol. 7 (1991), No. 1/2, pp. 43 - 57
ISSN
0892-7022 Show availability online & print
ISSN
1029-0435 Show availability online & print
ZDB ID
2022556-8
ZDB ID
636828-1

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.