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• W2011845296 startingPage "7475" @default.
• W2011845296 abstract "Car-Parrinello molecular dynamics simulations have been performed on Li(+) and Cl(-) in fully deuterated liquid methanol. The results have been compared with available experimental and theoretical data. It has been found that the lithium cation has a stable tetrahedral coordination, whereas the chloride anion presents an average coordination number of 3.56. The polarization effects induced by the ion on the solvent have been analyzed in terms of Wannier function centers. Particular attention has been devoted to the charge transfer, which is particularly important in these types of systems. Evidence for the stability of the lithium cation solvent cage also has been found in the vibrational spectra." @default.
• W2011845296 created "2016-06-24" @default.
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• W2011845296 date "2005-03-19" @default.
• W2011845296 modified "2023-10-14" @default.
• W2011845296 title "Solvation Dynamics of Li⁺ and Cl^- Ions in Liquid Methanol" @default.
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• W2011845296 doi "https://doi.org/10.1021/jp050428q" @default.
• W2011845296 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16851858" @default.
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