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Exploring the Hydration of Pb2+: Ab Initio Studies and First-Principles Molecular Dynamics

✍ Scribed by Christophe Gourlaouen; Hélène Gérard; Olivier Parisel


Publisher
John Wiley and Sons
Year
2006
Tongue
English
Weight
417 KB
Volume
12
Category
Article
ISSN
0947-6539

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✍ Gerhard Bischof; Alexander Silbernagl; Kersti Hermansson; Michael Probst 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 265 KB 👁 2 views

Molecular dynamics simulations of clusters of Li q and Be 2q cations with up to 12 water molecules were performed calculating the particle trajectories using Hartree᎐Fock-derived forces. It was found that independent of the starting configuration tetrahedral clusters are obtained in less than 1 ps.