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Issue 16, 2018
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Quantum mechanical determination of atomic polarizabilities of ionic liquids

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Abstract

The distribution of a molecule's polarizability to individual atomic sites is inevitable to develop accurate polarizable force fields. We present the direct quantum mechanical calculation of atomic polarizabilities of 27 common ionic liquids. The method is superior to previously published distribution routines based on large databases of the molecular polarizability, and enables the correct description of any ionic liquid and its peculiarities within the quantum mechanical framework.

Graphical abstract: Quantum mechanical determination of atomic polarizabilities of ionic liquids

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Publication details

The article was received on 15 Mar 2018, accepted on 06 Apr 2018 and first published on 06 Apr 2018


Article type: Communication
DOI: 10.1039/C8CP01677A
Citation: Phys. Chem. Chem. Phys., 2018,20, 10992-10996
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    Quantum mechanical determination of atomic polarizabilities of ionic liquids

    E. Heid, A. Szabadi and C. Schröder, Phys. Chem. Chem. Phys., 2018, 20, 10992
    DOI: 10.1039/C8CP01677A

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