The structural, vibrational and energetic properties of hyrated calcium ion clusters was investigated using molecular dynamics simulation. It was found that, while stable highly symmetric Ca-water clusters can be formed with up to eight water molecules, the n = 9 cluster dissociates into least stable [Ca(H2O8] complex. It was also found that the average dipole moments of hydration water molecules increased by about 0.4 Debye relative to that of pure water.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry