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The cationic halochromism of phenolate betaines: Molecular dynamics and quantum mechanics studies

✍ Scribed by M. Domínguez; M. Caroli Rezende


Book ID
113009503
Publisher
Iranian Chemical Society
Year
2010
Tongue
English
Weight
288 KB
Volume
7
Category
Article
ISSN
1735-207X

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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.