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Quantum mechanical determination of atomic polarizabilities of ionic liquids†
Esther Heid,András Szabadi,Christian Schröder
Physical Chemistry Chemical Physics Pub Date : 04/06/2018 00:00:00 , DOI:10.1039/C8CP01677A
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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