ON THE INFLUENCE OF THE IONIC CHARGE ON THE MEAN FORCE POTENTIAL OF ION-PAIRS IN WATER

Authors
GUARDIA E PADRO JA
Citation
E. Guardia et Ja. Padro, ON THE INFLUENCE OF THE IONIC CHARGE ON THE MEAN FORCE POTENTIAL OF ION-PAIRS IN WATER, The Journal of chemical physics, 104(18), 1996, pp. 7219-7222
Citations number
21
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
The Journal of chemical physics → ACNP
ISSN journal
00219606
Volume
104
Issue
18
Year of publication
1996
Pages
7219 - 7222
Database
ISI
SICI code
0021-9606(1996)104:18<7219:OTIOTI>2.0.ZU;2-Q
Abstract
Mean force potentials [W(r)] for the Na2+-Cl- and Na2+-Na2+ ion-pairs in water are calculated in order to investigate the effects of the cat ion electric charge on the ion-pair association. The constrained molec ular dynamics Simulation method is used. W(r) for Na2+-Cl- shows two m inima corresponding to the contact and solvent-separated ion pairs wit h dissociation-association barriers which are markedly higher than tho se for Na+-Cl-. Unlike for Na+-Na+, W(r) for Na2+-Na2+ does not show a ny noticeable minimum. (C) 1996 American Institute of Physics.