Quantum chemical study of the molecular
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Gerhard Bischof; Alexander Silbernagl; Kersti Hermansson; Michael Probst
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Article
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1997
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John Wiley and Sons
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English
β 265 KB
π 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 HartreeαFock-derived forces. It was found that independent of the starting configuration tetrahedral clusters are obtained in less than 1 ps.