Comment on "mean force potential for the calcium-chloride ion pair in water" [J. Chem. Phys. 99, 4229 (1993)]

Abstract

The interionic potential of mean force (pmf) for the Ca++- Cl- ion pair in water is computed using the molecular dynamics computer simulation technique. The calculated pmf indicates a stable contact pair (CIP) and a solvent-separated pair (SSIP) centered at 2.9 and 5.0 Å with a 2.8 kcal/mol barrier to dissociation. The SSIP well is about 2.0 kcal/mol deeper than the CIP suggesting that water molecules in the first hydration shell are strongly coordinated to the Ca++ ion. Our results do not agree with the pmf reported recently by Guardia, Robinson, Padro [J. Chem. Phys. 99, 4229 (1993)]. Possible reasons for the discrepancy are discussed. © 1995 American Institute of Physics.