(Graph Presented) Ion-water interactions: The divalent calcium ion in water has been studied by Car-Parrinello molecular dynamics simulations. The solvation shell is found to be rather flexible compared to other divalent cations and allows for coordination numbers that range from six to eight water molecules (see water tilt angle distribution P in the figure).
- Ab initio calculations
- Molecular dynamics
- Solvent effects
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics