Ab initio CPMD simulations on the solvation dynamics of Br- in aqueous solution HBr at 1.6 M were carried out. It was found that the anion is asymmetrically solvated by water. The simulations fully take into account polarization and many-body effects and, when compared to previous classical MD simulations with and without polarizable potential models, confirm the importance of polarization in determining the water exchange rate.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry