Car-Parrinello molecular dynamics simulation of the hydrated calcium ion

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Abstract

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.

Original languageEnglish
Pages (from-to)9838-9843
Number of pages6
JournalJournal of Chemical Physics
Volume117
Issue number21
DOIs
Publication statusPublished - Dec 1 2002

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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