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Ab Initio Quantum Chemical and Molecular Dynamics Simulation Study of Lithium Iodide in Acetonitrile

✍ Scribed by Bakó, Imre; Megyes, Tünde; Radnai, Tamás; Pálinkás, Gábor; Probst, Michael; Fawcett, W. Ronald

Book ID
115459295
Publisher
Oldenbourg Wissenschaftsverlag
Year
2004
Tongue
German
Weight
650 KB
Volume
218
Category
Article
ISSN
0942-9352

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## Abstract __Ab initio__ and molecular mechanics studies of LiPF~6~ and the interaction of the salt with the poly(ethylene oxide) (PEO) oligomer dimethylether have been performed. Optimized geometries and energies of Li^+^/PF~6~^−^ complexes obtained from quantum chemistry revealed a preference fo