Comment on Mean force potential for the calcium--chloride ion pair in water'' [J. Chem. Phys. 99, 4229 (1993)]
Journal Article
·
· Journal of Chemical Physics; (United States)
- Environmental Molecular Sciences Laboratory, Pacific Northwest Laboratory, Richland, Washington 99352 (United States)
The interionic potential of mean force (pmf) for the Ca[sup ++]--Cl[sup [minus]] 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 A 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[sup ++] ion. Our results do not agree with the pmf reported recently by Guardia, Robinson, Padro [J. Chem. Phys. [bold 99], 4229 (1993)]. Possible reasons for the discrepancy are discussed.
- DOE Contract Number:
- AC06-76RL01830
- OSTI ID:
- 6562597
- Journal Information:
- Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 102:8; ISSN 0021-9606; ISSN JCPSA6
- Country of Publication:
- United States
- Language:
- English
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