Effect of polarizability of halide anions on the ionic solvation in water solvation was investigated. Various combinations of polarizable/nonpolarizable water and anion models were considered. it was found that the free energy change is on the order of 1 kcal/mol, indicating that the Cl- can easily access the surface region of the Dang-Chang water slab.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry