Structural forces as a result of nonlocal water polarizability
โ Scribed by Belaya, M. L.; Feigel'man, M. V.; Levadnyii, V. G.
- Book ID
- 118750386
- Publisher
- American Chemical Society
- Year
- 1987
- Tongue
- English
- Weight
- 826 KB
- Volume
- 3
- Category
- Article
- ISSN
- 0743-7463
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Potentials of mean force ( PMFs) and solvation properties of SKI2 in polarizable water have been studied using molecular dynamics simulations. The PMF between isolated S?' and Cl-ions involves a stable contact ion-pair state with a binding free energy of -1.8 kcal/mol and a dissociation barrier of 3