Probst, M. M.; Spohr, Eckhard; Heinzinger, Karl:

On the hydration of the beryllium ion

In: Chemical Physics Letters, Jg. 161 (1989) ; 4/5, S. 405-408
ISSN: 0009-2614
Zeitschriftenaufsatz / Fach: Chemie
Fakultät für Chemie
A molecular dynamics simulation of a 1.1 molal aqueous solution of BeCl2 with a newly developed three-body potential for the Be2+H2O interactions has been performed. A strongly pronounced first hydration shell has been found with a hydration number of four, in agreement with experimental data. The existence of a second hydration shell is demonstrated. The relationship between hydration number and ion size is discussed.